 vasp.6.4.1 05Apr23 (build Feb  4 2025 17:28:06) complex                         
 executed on             LinuxGNU date 2025.03.28  21:19:37
 running   64 mpi-ranks, with    1 threads/rank, on    1 nodes
 distrk:  each k-point on   32 cores,    2 groups
 distr:  one band on NCORE=   8 cores,    4 groups


--------------------------------------------------------------------------------------------------------


 INCAR:
   NPAR = 4
   KPAR = 2
   GGA = PE
   IVDW = 12
   LDIPOL = .TRUE.
   IDIPOL = 3
   DIPOL = 0.5 0.5 0.5
   IBRION = -1
   LWAVE = TRUE
   LCHARG = TRUE
   ENCUT = 900.000     	
   EDIFF = 1.0e-06
   SIGMA = 0.03
   PREC = Accurate
   ISMEAR = -5
   NSW = 0
   ISTART = 1
   ICHARG = 1
   NELM = 600
   AMIN = 0.01

 POTCAR:    PAW_PBE C 08Apr2002                   
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE N 08Apr2002                   
 POTCAR:    PAW_PBE C 08Apr2002                   
   VRHFIN =C: s2p2                                                                                  
   LEXCH  = PE                                                                                      
   EATOM  =   147.1560 eV,   10.8157 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE C 08Apr2002                                                                     
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.200    partial core radius                                                         
   POMASS =   12.011; ZVAL   =    4.000    mass and valenz                                          
   RCORE  =    1.500    outmost cutoff radius                                                       
   RWIGS  =    1.630; RWIGS  =    0.863    wigner-seitz radius (au A)                               
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                                          
   ICORE  =        2    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  644.873                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    1.529    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    1.501    radius for radial grids                                                     
   RDEPT  =    1.300    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    4 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50      -273.3789   2.0000                                                             
     2  0  0.50       -13.7508   2.0000                                                             
     2  1  0.50        -5.2854   2.0000                                                             
     3  2  1.50        -5.4423   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0    -13.7508458     23  1.200                                                                 
     0     -8.2022199     23  1.200                                                                 
     1     -5.2854383     23  1.500                                                                 
     1     34.0145650     23  1.500                                                                 
     2     -5.4423304      7  1.500                                                                 
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=            0  read in
    real space projection operators read in
  non local Contribution for L=            0  read in
    real space projection operators read in
  non local Contribution for L=            1  read in
    real space projection operators read in
  non local Contribution for L=            1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =            4
   number of lm-projection operators is LMMAX =            8
 
 POTCAR:    PAW_PBE H 15Jun2001                   
   VRHFIN =H: ultrasoft test                                                                        
   LEXCH  = PE                                                                                      
   EATOM  =    12.4884 eV,    0.9179 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE H 15Jun2001                                                                     
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        0    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    0.000    partial core radius                                                         
   POMASS =    1.000; ZVAL   =    1.000    mass and valenz                                          
   RCORE  =    1.100    outmost cutoff radius                                                       
   RWIGS  =    0.700; RWIGS  =    0.370    wigner-seitz radius (au A)                               
   ENMAX  =  250.000; ENMIN  =  200.000 eV                                                          
   RCLOC  =    0.701    cutoff for local pot                                                        
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  400.000                                                                                
   RMAX   =    1.123    core radius for proj-oper                                                   
   RAUG   =    1.200    factor for augmentation sphere                                              
   RDEP   =    1.112    radius for radial grids                                                     
   RDEPT  =    0.926    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    2 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50        -6.4927   1.0000                                                             
     2  1  0.50        -3.4015   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0     -6.4927494     23  1.100                                                                 
     0      6.8029130     23  1.100                                                                 
     1     -4.0817478     23  1.100                                                                 
  local pseudopotential read in
  atomic valenz-charges read in
  non local Contribution for L=            0  read in
    real space projection operators read in
  non local Contribution for L=            0  read in
    real space projection operators read in
  non local Contribution for L=            1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =            3
   number of lm-projection operators is LMMAX =            5
 
 POTCAR:    PAW_PBE N 08Apr2002                   
   VRHFIN =N: s2p3                                                                                  
   LEXCH  = PE                                                                                      
   EATOM  =   264.5486 eV,   19.4438 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE N 08Apr2002                                                                     
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.200    partial core radius                                                         
   POMASS =   14.001; ZVAL   =    5.000    mass and valenz                                          
   RCORE  =    1.500    outmost cutoff radius                                                       
   RWIGS  =    1.400; RWIGS  =    0.741    wigner-seitz radius (au A)                               
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                                          
   ICORE  =        2    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  627.112                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    1.529    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    1.514    radius for radial grids                                                     
   RDEPT  =    1.338    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    4 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50      -384.7179   2.0000                                                             
     2  0  0.50       -18.5828   2.0000                                                             
     2  1  0.50        -7.0898   3.0000                                                             
     3  2  1.50        -6.8029   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0    -18.5828119     23  1.200                                                                 
     0    -13.5018863     23  1.200                                                                 
     1     -7.0897853     23  1.500                                                                 
     1      9.5240782     23  1.500                                                                 
     2     -6.8029130      7  1.500                                                                 
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=            0  read in
    real space projection operators read in
  non local Contribution for L=            0  read in
    real space projection operators read in
  non local Contribution for L=            1  read in
    real space projection operators read in
  non local Contribution for L=            1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =            4
   number of lm-projection operators is LMMAX =            8
 
 -----------------------------------------------------------------------------
|                                                                             |
|               ----> ADVICE to this user running VASP <----                  |
|                                                                             |
|     You have a (more or less) 'large supercell' and for larger cells it     |
|     might be more efficient to use real-space projection operators.         |
|     Therefore, try LREAL= Auto in the INCAR file.                           |
|     Mind: For very accurate calculation, you might also keep the            |
|     reciprocal projection scheme (i.e. LREAL=.FALSE.).                      |
|                                                                             |
 -----------------------------------------------------------------------------

  PAW_PBE C 08Apr2002                   :
 energy of atom  1       EATOM= -147.1560
 kinetic energy error for atom=    0.0010 (will be added to EATOM!!)
  PAW_PBE H 15Jun2001                   :
 energy of atom  2       EATOM=  -12.4884
 kinetic energy error for atom=    0.0002 (will be added to EATOM!!)
  PAW_PBE N 08Apr2002                   :
 energy of atom  3       EATOM= -264.5486
 kinetic energy error for atom=    0.0018 (will be added to EATOM!!)
 
 
 POSCAR:  C  H  N
  positions in cartesian coordinates
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000
 


--------------------------------------------------------------------------------------------------------


 ion  position               nearest neighbor table
   1  0.000  0.000  0.617-  35 1.09  50 1.16
   2  0.333  0.000  0.571-  38 1.09  70 1.16
   3  0.500  0.500  0.617-  39 1.09  49 1.16
   4  0.000  0.000  0.480-  32 1.09  62 1.16
   5  0.500  0.500  0.480-  34 1.09  65 1.16
   6  0.333  0.000  0.434-  33 1.09  58 1.16
   7  0.167  0.500  0.525-  25 1.09  69 1.16
   8  0.167  0.500  0.457-  40 1.09  63 1.16
   9  0.000  0.000  0.411-  41 1.09  56 1.16
  10  0.333  0.000  0.503-  30 1.09  64 1.16
  11  0.667  0.000  0.457-  43 1.09  60 1.16
  12  0.833  0.500  0.434-  44 1.09  61 1.16
  13  0.500  0.500  0.548-  27 1.09  55 1.16
  14  0.667  0.000  0.594-  48 1.09  71 1.16
  15  0.167  0.500  0.388-  36 1.09  57 1.16
  16  0.833  0.500  0.571-  37 1.09  53 1.16
  17  0.667  0.000  0.525-  29 1.09  66 1.16
  18  0.000  0.000  0.548-  26 1.09  68 1.16
  19  0.333  0.000  0.640-  47 1.09  52 1.16
  20  0.667  0.000  0.663-  45 1.09  67 1.16
  21  0.833  0.500  0.503-  28 1.09  54 1.16
  22  0.500  0.500  0.411-  46 1.09  59 1.16
  23  0.167  0.500  0.594-  31 1.09  51 1.16
  24  0.833  0.500  0.640-  42 1.09  72 1.16
  25  0.167  0.500  0.543-   7 1.09
  26  0.000  0.000  0.566-  18 1.09
  27  0.500  0.500  0.566-  13 1.09
  28  0.833  0.500  0.520-  21 1.09
  29  0.667  0.000  0.543-  17 1.09
  30  0.333  0.000  0.520-  10 1.09
  31  0.167  0.500  0.612-  23 1.09
  32  0.000  0.000  0.497-   4 1.09
  33  0.333  0.000  0.452-   6 1.09
  34  0.500  0.500  0.497-   5 1.09
  35  0.000  0.000  0.635-   1 1.09
  36  0.167  0.500  0.406-  15 1.09
  37  0.833  0.500  0.589-  16 1.09
  38  0.333  0.000  0.589-   2 1.09
  39  0.500  0.500  0.635-   3 1.09
  40  0.167  0.500  0.475-   8 1.09
  41  0.000  0.000  0.429-   9 1.09
  42  0.833  0.500  0.657-  24 1.09
  43  0.667  0.000  0.475-  11 1.09
  44  0.833  0.500  0.452-  12 1.09
  45  0.667  0.000  0.680-  20 1.09
  46  0.500  0.500  0.429-  22 1.09
  47  0.333  0.000  0.657-  19 1.09
  48  0.667  0.000  0.612-  14 1.09
  49  0.500  0.500  0.598-   3 1.16
  50  0.000  0.000  0.598-   1 1.16
  51  0.167  0.500  0.575-  23 1.16
  52  0.333  0.000  0.621-  19 1.16
  53  0.833  0.500  0.552-  16 1.16
  54  0.833  0.500  0.484-  21 1.16
  55  0.500  0.500  0.530-  13 1.16
  56  0.000  0.000  0.392-   9 1.16
  57  0.167  0.500  0.370-  15 1.16
  58  0.333  0.000  0.415-   6 1.16
  59  0.500  0.500  0.392-  22 1.16
  60  0.667  0.000  0.438-  11 1.16
  61  0.833  0.500  0.415-  12 1.16
  62  0.000  0.000  0.461-   4 1.16
  63  0.167  0.500  0.438-   8 1.16
  64  0.333  0.000  0.484-  10 1.16
  65  0.500  0.500  0.461-   5 1.16
  66  0.667  0.000  0.507-  17 1.16
  67  0.667  0.000  0.644-  20 1.16
  68  0.000  0.000  0.530-  18 1.16
  69  0.167  0.500  0.507-   7 1.16
  70  0.333  0.000  0.552-   2 1.16
  71  0.667  0.000  0.575-  14 1.16
  72  0.833  0.500  0.621-  24 1.16
 
  LATTYP: Found a simple monoclinic cell.
 ALAT       =    12.7818190493
 B/A-ratio  =     0.3721383091
 C/A-ratio  =     4.5845835349
 COS(beta)  =    -0.0853173772
  
  Lattice vectors:
  
 A1 = (  12.7818190493,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,  -4.7566045276,   0.0000000000)
 A3 = (  -4.9995400481,   0.0000000000, -58.3856538109)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple monoclinic supercell.


 Subroutine GETGRP returns: Found  2 space group operations
 (whereof  2 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1h.


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple monoclinic supercell.


 Subroutine GETGRP returns: Found  2 space group operations
 (whereof  2 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1h.


 Subroutine INISYM returns: Found  2 space group operations
 (whereof  2 operations are pure point group operations),
 and found     1 'primitive' translations


----------------------------------------------------------------------------------------

                                     Primitive cell                                     

  volume of cell :    3549.7344

  direct lattice vectors                    reciprocal lattice vectors
    12.781819049  0.000000000  0.000000000     0.078236126 -0.000000000  0.027555662
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001 -0.000000000
   -20.564098051  0.000000000 58.385653811     0.000000000  0.000000000  0.017127495

  length of vectors
    12.781819049  4.756604528 61.901265735     0.082947006  0.210234001  0.017127495

  position of ions in fractional coordinates (direct lattice)
     0.000000000  0.000000000  0.616936733
     0.333333333  0.000000000  0.571205594
     0.500000000  0.500000000  0.616936733
     0.000000000  0.000000000  0.479743318
     0.500000000  0.500000000  0.479743318
     0.333333333  0.000000000  0.434012179
     0.166666667  0.500000000  0.525474456
     0.166666667  0.500000000  0.456877748
     0.000000000  0.000000000  0.411146610
     0.333333333  0.000000000  0.502608887
     0.666666667  0.000000000  0.456877748
     0.833333333  0.500000000  0.434012179
     0.500000000  0.500000000  0.548340025
     0.666666667  0.000000000  0.594071164
     0.166666667  0.500000000  0.388281041
     0.833333333  0.500000000  0.571205594
     0.666666667  0.000000000  0.525474456
     0.000000000  0.000000000  0.548340025
     0.333333333  0.000000000  0.639802302
     0.666666667  0.000000000  0.662667871
     0.833333333  0.500000000  0.502608887
     0.500000000  0.500000000  0.411146610
     0.166666667  0.500000000  0.594071164
     0.833333333  0.500000000  0.639802302
     0.166666667  0.500000000  0.543122252
     0.000000000  0.000000000  0.565987821
     0.500000000  0.500000000  0.565987821
     0.833333333  0.500000000  0.520256682
     0.666666667  0.000000000  0.543122252
     0.333333333  0.000000000  0.520256682
     0.166666667  0.500000000  0.611718959
     0.000000000  0.000000000  0.497391113
     0.333333333  0.000000000  0.451659975
     0.500000000  0.500000000  0.497391113
     0.000000000  0.000000000  0.634584529
     0.166666667  0.500000000  0.405928836
     0.833333333  0.500000000  0.588853390
     0.333333333  0.000000000  0.588853390
     0.500000000  0.500000000  0.634584529
     0.166666667  0.500000000  0.474525544
     0.000000000  0.000000000  0.428794406
     0.833333333  0.500000000  0.657450098
     0.666666667  0.000000000  0.474525544
     0.833333333  0.500000000  0.451659975
     0.666666667  0.000000000  0.680315667
     0.500000000  0.500000000  0.428794406
     0.333333333  0.000000000  0.657450098
     0.666666667  0.000000000  0.611718959
     0.500000000  0.500000000  0.598198461
     0.000000000  0.000000000  0.598198461
     0.166666667  0.500000000  0.575332892
     0.333333333  0.000000000  0.621064030
     0.833333333  0.500000000  0.552467323
     0.833333333  0.500000000  0.483870615
     0.500000000  0.500000000  0.529601753
     0.000000000  0.000000000  0.392408338
     0.166666667  0.500000000  0.369542769
     0.333333333  0.000000000  0.415273907
     0.500000000  0.500000000  0.392408338
     0.666666667  0.000000000  0.438139477
     0.833333333  0.500000000  0.415273907
     0.000000000  0.000000000  0.461005046
     0.166666667  0.500000000  0.438139477
     0.333333333  0.000000000  0.483870615
     0.500000000  0.500000000  0.461005046
     0.666666667  0.000000000  0.506736184
     0.666666667  0.000000000  0.643929600
     0.000000000  0.000000000  0.529601753
     0.166666667  0.500000000  0.506736184
     0.333333333  0.000000000  0.552467323
     0.666666667  0.000000000  0.575332892
     0.833333333  0.500000000  0.621064030

  ion indices of the primitive-cell ions
   primitive index   ion index
                 1           1
                 2           2
                 3           3
                 4           4
                 5           5
                 6           6
                 7           7
                 8           8
                 9           9
                10          10
                11          11
                12          12
                13          13
                14          14
                15          15
                16          16
                17          17
                18          18
                19          19
                20          20
                21          21
                22          22
                23          23
                24          24
                25          25
                26          26
                27          27
                28          28
                29          29
                30          30
                31          31
                32          32
                33          33
                34          34
                35          35
                36          36
                37          37
                38          38
                39          39
                40          40
                41          41
                42          42
                43          43
                44          44
                45          45
                46          46
                47          47
                48          48
                49          49
                50          50
                51          51
                52          52
                53          53
                54          54
                55          55
                56          56
                57          57
                58          58
                59          59
                60          60
                61          61
                62          62
                63          63
                64          64
                65          65
                66          66
                67          67
                68          68
                69          69
                70          70
                71          71
                72          72

----------------------------------------------------------------------------------------

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    5    5    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.015647225 -0.000000000  0.005511132     0.200000000  0.000000000  0.000000000
     0.000000000  0.042046800 -0.000000000     0.000000000  0.200000000  0.000000000
     0.000000000  0.000000000  0.017127495     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.016589401  0.042046800  0.017127495

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 TETIRR: Found     61 inequivalent tetrahedra from      150
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.200000  0.000000  0.000000      2.000000
  0.400000  0.000000  0.000000      2.000000
  0.000000  0.200000  0.000000      2.000000
  0.200000  0.200000  0.000000      4.000000
  0.400000  0.200000  0.000000      4.000000
  0.000000  0.400000  0.000000      2.000000
  0.200000  0.400000  0.000000      4.000000
  0.400000  0.400000  0.000000      4.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.015647  0.000000  0.005511      2.000000
  0.031294  0.000000  0.011022      2.000000
  0.000000  0.042047  0.000000      2.000000
  0.015647  0.042047  0.005511      4.000000
  0.031294  0.042047  0.011022      4.000000
  0.000000  0.084094  0.000000      2.000000
  0.015647  0.084094  0.005511      4.000000
  0.031294  0.084094  0.011022      4.000000
 


--------------------------------------------------------------------------------------------------------




 Dimension of arrays:
   k-points           NKPTS =      9   k-points in BZ     NKDIM =      9   number of bands    NBANDS=    160
   number of dos      NEDOS =    301   number of ions     NIONS =     72
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV = ******
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  13407
   dimension x,y,z NGX =   126 NGY =   48 NGZ =  630
   dimension x,y,z NGXF=   252 NGYF=   96 NGZF= 1260
   support grid    NGXF=   252 NGYF=   96 NGZF= 1260
   ions per type =              24  24  24
   NGX,Y,Z   is equivalent  to a cutoff of  16.39, 16.78, 16.92 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  32.78, 33.55, 33.84 a.u.

 SYSTEM =  unknown system                          
 POSCAR =   C  H  N                                

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      1    job   : 0-new  1-cont  2-samecut
   ICHARG =      1    charge: 1-file 2-atom 10-const
   ISPIN  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  900.0 eV  66.15 Ry    8.13 a.u.  31.27 11.64151.42*2*pi/ulx,y,z
   ENINI  =  900.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =    600;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000   0.00000
 Ionic relaxation
   EDIFFG = 0.1E-04   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps = 0.13E+47 mass=  -0.373E-26a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 10.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  12.01  1.00 14.00
  Ionic Valenz
   ZVAL   =   4.00  1.00  5.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00
   NELECT =     240.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00;   METHOD = LEGACY      
   ISMEAR =    -5;   SIGMA  =   0.03  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     38    algorithm
   LDIAG  =      T    sub-space diagonalisation (order eigenvalues)
   LSUBROT=      F    optimize rotation matrix (better conditioning)
   TURBO    =      0    0=normal 1=particle mesh
   IRESTART =      0    0=no restart 2=restart with 2 vectors
   NREBOOT  =      0    no. of reboots
   NMIN     =      0    reboot dimension
   EREF     =   0.00    reference energy to select bands
   IMIX   =      4    mixing-type and parameters
     AMIX     =   0.40;   BMIX     =  1.00
     AMIX_MAG =   1.60;   BMIX_MAG =  1.00
     AMIN     =   0.01
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1;  MAXMIX= -45

 Intra band minimization:
   WEIMIN = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.16E-08  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      49.30       332.71
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.666930  1.260314  6.051804  0.444795
  Thomas-Fermi vector in A             =   1.741381
 
 Write flags
   LWAVE        =      T    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      T    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


 Dipole corrections
   LMONO  =      F    monopole corrections only (constant potential shift)
   LDIPOL =      T    correct potential (dipole corrections)
   IDIPOL =      3    1-x, 2-y, 3-z, 4-all directions 
   EPSILON=  1.0000000 bulk dielectric constant

 Exchange correlation treatment:
   GGA     =    PE    GGA type
   LEXCH   =     8    internal setting for exchange type
   LIBXC   =     F    Libxc                    
   VOSKOWN =     0    Vosko Wilk Nusair interpolation
   LHFCALC =     F    Hartree Fock is set to
   LHFONE  =     F    Hartree Fock one center treatment
   AEXX    =    0.0000 exact exchange contribution

 Linear response parameters
   LEPSILON=     F    determine dielectric tensor
   LRPA    =     F    only Hartree local field effects (RPA)
   LNABLA  =     F    use nabla operator in PAW spheres
   LVEL    =     F    velocity operator in full k-point grid
   CSHIFT  =0.1000    complex shift for real part using Kramers Kronig
   OMEGAMAX=  -1.0    maximum frequency
   DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
   RTIME   =   -0.100 relaxation time in fs
  (WPLASMAI=    0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
   DFIELD  = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
 
  Optional k-point grid parameters
   LKPOINTS_OPT  =     F    use optional k-point grid
   KPOINTS_OPT_MODE=     1    mode for optional k-point grid
 
 Orbital magnetization related:
   ORBITALMAG=     F  switch on orbital magnetization
   LCHIMAG   =     F  perturbation theory with respect to B field
   DQ        =  0.001000  dq finite difference perturbation B field
   LLRAUG    =     F  two centre corrections for induced B field
   LBONE     =     F  B-component reconstruction in AE one-centre
   LVGVCALC  =     T  calculate vGv susceptibility
   LVGVAPPL  =     F  apply vGv susceptibility instead of pGv for G=0

 Random number generation:
   RANDOM_GENERATOR = DEFAULT
   PCG_SEED         = not used


--------------------------------------------------------------------------------------------------------


 Static calculation
 charge density and potential will be updated during run
 non-spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands            40
 reciprocal scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Fermi weights with tetrahedron method with Bloechl corrections


--------------------------------------------------------------------------------------------------------


  energy-cutoff  :      900.00
  volume of cell :     3549.73
      direct lattice vectors                 reciprocal lattice vectors
    12.781819049  0.000000000  0.000000000     0.078236126 -0.000000000  0.027555662
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001 -0.000000000
   -20.564098051  0.000000000 58.385653811     0.000000000  0.000000000  0.017127495

  length of vectors
    12.781819049  4.756604528 61.901265735     0.082947006  0.210234001  0.017127495


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      900.00
  volume of cell :     3549.73
      direct lattice vectors                 reciprocal lattice vectors
    12.781819049  0.000000000  0.000000000     0.078236126 -0.000000000  0.027555662
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001 -0.000000000
   -20.564098051  0.000000000 58.385653811     0.000000000  0.000000000  0.017127495

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.040
   0.01564723  0.00000000  0.00551113       0.080
   0.03129445  0.00000000  0.01102226       0.080
   0.00000000  0.04204680  0.00000000       0.080
   0.01564723  0.04204680  0.00551113       0.160
   0.03129445  0.04204680  0.01102226       0.160
   0.00000000  0.08409360  0.00000000       0.080
   0.01564723  0.08409360  0.00551113       0.160
   0.03129445  0.08409360  0.01102226       0.160
 
 k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.040
   0.20000000  0.00000000  0.00000000       0.080
   0.40000000  0.00000000  0.00000000       0.080
   0.00000000  0.20000000  0.00000000       0.080
   0.20000000  0.20000000  0.00000000       0.160
   0.40000000  0.20000000  0.00000000       0.160
   0.00000000  0.40000000  0.00000000       0.080
   0.20000000  0.40000000  0.00000000       0.160
   0.40000000  0.40000000  0.00000000       0.160
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.00000000  0.61693673
   0.33333333  0.00000000  0.57120559
   0.50000000  0.50000000  0.61693673
   0.00000000  0.00000000  0.47974332
   0.50000000  0.50000000  0.47974332
   0.33333333  0.00000000  0.43401218
   0.16666667  0.50000000  0.52547446
   0.16666667  0.50000000  0.45687775
   0.00000000  0.00000000  0.41114661
   0.33333333  0.00000000  0.50260889
   0.66666667  0.00000000  0.45687775
   0.83333333  0.50000000  0.43401218
   0.50000000  0.50000000  0.54834003
   0.66666667  0.00000000  0.59407116
   0.16666667  0.50000000  0.38828104
   0.83333333  0.50000000  0.57120559
   0.66666667  0.00000000  0.52547446
   0.00000000  0.00000000  0.54834003
   0.33333333  0.00000000  0.63980230
   0.66666667  0.00000000  0.66266787
   0.83333333  0.50000000  0.50260889
   0.50000000  0.50000000  0.41114661
   0.16666667  0.50000000  0.59407116
   0.83333333  0.50000000  0.63980230
   0.16666667  0.50000000  0.54312225
   0.00000000  0.00000000  0.56598782
   0.50000000  0.50000000  0.56598782
   0.83333333  0.50000000  0.52025668
   0.66666667  0.00000000  0.54312225
   0.33333333  0.00000000  0.52025668
   0.16666667  0.50000000  0.61171896
   0.00000000  0.00000000  0.49739111
   0.33333333  0.00000000  0.45165997
   0.50000000  0.50000000  0.49739111
   0.00000000  0.00000000  0.63458453
   0.16666667  0.50000000  0.40592884
   0.83333333  0.50000000  0.58885339
   0.33333333  0.00000000  0.58885339
   0.50000000  0.50000000  0.63458453
   0.16666667  0.50000000  0.47452554
   0.00000000  0.00000000  0.42879441
   0.83333333  0.50000000  0.65745010
   0.66666667  0.00000000  0.47452554
   0.83333333  0.50000000  0.45165997
   0.66666667  0.00000000  0.68031567
   0.50000000  0.50000000  0.42879441
   0.33333333  0.00000000  0.65745010
   0.66666667  0.00000000  0.61171896
   0.50000000  0.50000000  0.59819846
   0.00000000  0.00000000  0.59819846
   0.16666667  0.50000000  0.57533289
   0.33333333  0.00000000  0.62106403
   0.83333333  0.50000000  0.55246732
   0.83333333  0.50000000  0.48387061
   0.50000000  0.50000000  0.52960175
   0.00000000  0.00000000  0.39240834
   0.16666667  0.50000000  0.36954277
   0.33333333  0.00000000  0.41527391
   0.50000000  0.50000000  0.39240834
   0.66666667  0.00000000  0.43813948
   0.83333333  0.50000000  0.41527391
   0.00000000  0.00000000  0.46100505
   0.16666667  0.50000000  0.43813948
   0.33333333  0.00000000  0.48387061
   0.50000000  0.50000000  0.46100505
   0.66666667  0.00000000  0.50673618
   0.66666667  0.00000000  0.64392960
   0.00000000  0.00000000  0.52960175
   0.16666667  0.50000000  0.50673618
   0.33333333  0.00000000  0.55246732
   0.66666667  0.00000000  0.57533289
   0.83333333  0.50000000  0.62106403
 
 position of ions in cartesian coordinates  (Angst):
 -12.68674747  0.00000000 36.02025451
  -7.48572150  0.00000000 33.35021209
  -6.29583794  2.37830226 36.02025451
  -9.86548862  0.00000000 28.01012725
  -3.47457910  2.37830226 28.01012725
  -4.66446266  0.00000000 25.34008484
  -8.67560506  2.37830226 30.68016967
  -7.26497564  2.37830226 26.67510605
  -8.45485920  0.00000000 24.00506363
  -6.07509208  0.00000000 29.34514846
  -0.87406611  0.00000000 26.67510605
   1.72644687  2.37830226 25.34008484
  -4.88520852  2.37830226 32.01519088
  -3.69532496  0.00000000 34.68523330
  -5.85434622  2.37830226 22.67004242
  -1.09481198  2.37830226 33.35021209
  -2.28469554  0.00000000 30.68016967
 -11.27611804  0.00000000 32.01519088
  -8.89635092  0.00000000 37.35527572
  -5.10595438  0.00000000 38.69029693
   0.31581745  2.37830226 29.34514846
  -2.06394967  2.37830226 24.00506363
 -10.08623448  2.37830226 34.68523330
  -2.50544140  2.37830226 37.35527572
  -9.03851606  2.37830226 31.71054777
 -11.63902905  0.00000000 33.04556897
  -5.24811952  2.37830226 33.04556897
  -0.04709356  2.37830226 30.37552656
  -2.64760654  0.00000000 31.71054777
  -6.43800308  0.00000000 30.37552656
 -10.44914549  2.37830226 35.71561139
 -10.22839962  0.00000000 29.04050535
  -5.02737366  0.00000000 26.37046293
  -3.83749010  2.37830226 29.04050535
 -13.04965847  0.00000000 37.05063260
  -6.21725722  2.37830226 23.70042051
  -1.45772298  2.37830226 34.38059018
  -7.84863250  0.00000000 34.38059018
  -6.65874894  2.37830226 37.05063260
  -7.62788664  2.37830226 27.70548414
  -8.81777020  0.00000000 25.03544172
  -2.86835240  2.37830226 38.38565381
  -1.23697712  0.00000000 27.70548414
   1.36353587  2.37830226 26.37046293
  -5.46886538  0.00000000 39.72067502
  -2.42686068  2.37830226 25.03544172
  -9.25926193  0.00000000 38.38565381
  -4.05823596  0.00000000 35.71561139
  -5.91050228  2.37830226 34.92620826
 -12.30141181  0.00000000 34.92620826
  -9.70089883  2.37830226 33.59118705
  -8.51101527  0.00000000 36.26122947
  -0.70947632  2.37830226 32.25616584
   0.70115310  2.37830226 28.25110222
  -4.49987286  2.37830226 30.92114463
  -8.06952354  0.00000000 22.91101738
  -5.46901056  2.37830226 21.57599617
  -4.27912700  0.00000000 24.24603859
  -1.67861402  2.37830226 22.91101738
  -0.48873046  0.00000000 25.58105980
   2.11178253  2.37830226 24.24603859
  -9.48015296  0.00000000 26.91608101
  -6.87963998  2.37830226 25.58105980
  -5.68975642  0.00000000 28.25110222
  -3.08924344  2.37830226 26.91608101
  -1.89935988  0.00000000 29.58612342
  -4.72061872  0.00000000 37.59625068
 -10.89078239  0.00000000 30.92114463
  -8.29026940  2.37830226 29.58612342
  -7.10038584  0.00000000 32.25616584
  -3.30998930  0.00000000 33.59118705
  -2.12010574  2.37830226 36.26122947
 


--------------------------------------------------------------------------------------------------------


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:  217751
 k-point   2 :   0.2000 0.0000 0.0000  plane waves:  217720
 k-point   3 :   0.4000 0.0000 0.0000  plane waves:  217838
 k-point   4 :   0.0000 0.2000 0.0000  plane waves:  217773
 k-point   5 :   0.2000 0.2000 0.0000  plane waves:  217687
 k-point   6 :   0.4000 0.2000 0.0000  plane waves:  217634
 k-point   7 :   0.0000 0.4000 0.0000  plane waves:  217450
 k-point   8 :   0.2000 0.4000 0.0000  plane waves:  217475
 k-point   9 :   0.4000 0.4000 0.0000  plane waves:  217533

 maximum and minimum number of plane-waves per node :     27326    27159

 maximum number of plane-waves:    217838
 maximum index in each direction: 
   IXMAX=   31   IYMAX=   11   IZMAX=  151
   IXMIN=  -31   IYMIN=  -12   IZMIN= -151


 parallel 3D FFT for wavefunctions:
    minimum data exchange during FFTs selected (reduces bandwidth)
 parallel 3D FFT for charge:
    minimum data exchange during FFTs selected (reduces bandwidth)


 total amount of memory used by VASP MPI-rank0   393395. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      78393. kBytes
   fftplans  :      46449. kBytes
   grid      :      81371. kBytes
   one-center:         27. kBytes
   wavefun   :     157155. kBytes
 
     INWAV:  cpu time     16.4235: real time     16.5697
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 63   NGY = 23   NGZ =303
  (NGX  =252   NGY  = 96   NGZ  =***)
  gives a total of 439047 points

 initial charge density was supplied:
 number of electron     239.9999999 magnetization 
 keeping initial charge density in first step


--------------------------------------------------------------------------------------------------------


 Maximum index for augmentation-charges           651 (set IRDMAX)


--------------------------------------------------------------------------------------------------------


 First call to EWALD:  gamma=   0.116
 Maximum number of real-space cells 3x 8x 1
 Maximum number of reciprocal cells 2x 1x10

    FEWALD:  cpu time      0.0057: real time      0.0057


--------------------------------------- Ionic step        1  -------------------------------------------




--------------------------------------- Iteration      1(   1)  ---------------------------------------


    POTLOK:  cpu time      0.3214: real time      0.3237
    SETDIJ:  cpu time      0.0062: real time      0.0067
     EDDAV:  cpu time     19.4909: real time     19.7260
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -5.083828;  240.009852 electrons
         Band energy:-0.304355E+04;  BLOECHL correction:   -0.002309
       DOS:  cpu time      0.0190: real time      0.0192
    CHARGE:  cpu time      0.8989: real time      0.9068
    MIXING:  cpu time      0.0181: real time      0.0188
    --------------------------------------------
      LOOP:  cpu time     20.7546: real time     21.0010

 eigenvalue-minimisations  :  3288
 total energy-change (2. order) :-0.4702800E+03  (-0.2238733E-05)
 number of electron     239.9999999 magnetization 
 augmentation part        7.0187749 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.027054      0.000000     -2.916016 electrons x Angstroem
 Tr[quadrupol]     -4095.992560

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.270495 eV
 added-field ion interaction         41.839539 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20060E+00    rms(broyden)= 0.20060E+00
  rms(prec ) = 0.26586E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       113.81303092
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -220235.07912682
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.50951527
  PAW double counting   =     21564.21661786   -21613.84990189
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3043.49979491
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.27998566 eV

  energy without entropy =     -470.27998566  energy(sigma->0) =     -470.27998566


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   2)  ---------------------------------------


    POTLOK:  cpu time      0.3044: real time      0.3067
    SETDIJ:  cpu time      0.0069: real time      0.0070
     EDDAV:  cpu time     22.6961: real time     23.0420
 BZINTS: Fermi energy:   -4.532407;  240.000000 electrons
         Band energy:-0.303747E+04;  BLOECHL correction:   -0.002910
       DOS:  cpu time      0.0208: real time      0.0211
    CHARGE:  cpu time      0.9170: real time      0.9263
    MIXING:  cpu time      0.0178: real time      0.0180
    --------------------------------------------
      LOOP:  cpu time     23.9630: real time     24.3210

 eigenvalue-minimisations  :  4000
 total energy-change (2. order) :-0.4643838E+01  (-0.6358297E-01)
 number of electron     239.9999999 magnetization 
 augmentation part        6.7594972 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.072691      0.000000     -3.045587 electrons x Angstroem
 Tr[quadrupol]     -4096.462033

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.295068 eV
 added-field ion interaction         43.698651 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26921E+01    rms(broyden)= 0.26921E+01
  rms(prec ) = 0.32119E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0562
  0.0562

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       115.64757043
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -220248.14314331
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       854.11543985
  PAW double counting   =     21600.65719284   -21650.33657881
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3037.47397867
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -474.92382376 eV

  energy without entropy =     -474.92382376  energy(sigma->0) =     -474.92382376


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   3)  ---------------------------------------


    POTLOK:  cpu time      0.3131: real time      0.3155
    SETDIJ:  cpu time      0.0030: real time      0.0030
     EDDAV:  cpu time     21.7016: real time     21.9793
 BZINTS: Fermi energy:   -4.883281;  240.000000 electrons
         Band energy:-0.303745E+04;  BLOECHL correction:   -0.006417
       DOS:  cpu time      0.0246: real time      0.0248
    CHARGE:  cpu time      0.9162: real time      0.9239
    MIXING:  cpu time      0.0179: real time      0.0180
    --------------------------------------------
      LOOP:  cpu time     22.9764: real time     23.2644

 eigenvalue-minimisations  :  3800
 total energy-change (2. order) : 0.4122673E+01  (-0.2271081E+00)
 number of electron     239.9999999 magnetization 
 augmentation part        6.8588197 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.042320      0.000000     -2.959357 electrons x Angstroem
 Tr[quadrupol]     -4096.253472

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.278596 eV
 added-field ion interaction         42.461416 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.86521E+00    rms(broyden)= 0.86519E+00
  rms(prec ) = 0.99232E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0739
  0.0739  0.0739

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.42680652
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -220242.46778775
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.74832285
  PAW double counting   =     21580.88167668   -21630.54544607
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3037.45439666
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.80115053 eV

  energy without entropy =     -470.80115053  energy(sigma->0) =     -470.80115053


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   4)  ---------------------------------------


    POTLOK:  cpu time      0.3129: real time      0.3150
    SETDIJ:  cpu time      0.0061: real time      0.0061
     EDDAV:  cpu time     21.3298: real time     21.6998
 BZINTS: Fermi energy:   -4.982136;  240.000000 electrons
         Band energy:-0.303960E+04;  BLOECHL correction:   -0.005279
       DOS:  cpu time      0.0228: real time      0.0229
    CHARGE:  cpu time      0.9075: real time      0.9164
    MIXING:  cpu time      0.0177: real time      0.0179
    --------------------------------------------
      LOOP:  cpu time     22.5968: real time     22.9782

 eigenvalue-minimisations  :  3720
 total energy-change (2. order) : 0.4237468E+00  (-0.1165805E+00)
 number of electron     239.9999999 magnetization 
 augmentation part        6.8871891 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.035425      0.000000     -2.939782 electrons x Angstroem
 Tr[quadrupol]     -4096.145170

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.274922 eV
 added-field ion interaction         42.180544 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.66665E+00    rms(broyden)= 0.66664E+00
  rms(prec ) = 0.75190E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0815
  0.0971  0.0971  0.0504

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.14960849
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -220239.52857903
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.64121455
  PAW double counting   =     21574.05722492   -21623.71025913
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3039.59628739
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.37740369 eV

  energy without entropy =     -470.37740369  energy(sigma->0) =     -470.37740369


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   5)  ---------------------------------------


    POTLOK:  cpu time      0.3133: real time      0.3153
    SETDIJ:  cpu time      0.0054: real time      0.0055
     EDDAV:  cpu time     19.6714: real time     19.8597
 BZINTS: Fermi energy:   -4.978387;  240.000000 electrons
         Band energy:-0.304091E+04;  BLOECHL correction:   -0.008135
       DOS:  cpu time      0.0220: real time      0.0221
    CHARGE:  cpu time      0.9092: real time      0.9172
    MIXING:  cpu time      0.0182: real time      0.0184
    --------------------------------------------
      LOOP:  cpu time     20.9395: real time     21.1382

 eigenvalue-minimisations  :  3328
 total energy-change (2. order) :-0.1090123E-01  (-0.8226140E-01)
 number of electron     239.9999999 magnetization 
 augmentation part        6.9041017 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.033315      0.000000     -2.933792 electrons x Angstroem
 Tr[quadrupol]     -4096.090741

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.273803 eV
 added-field ion interaction         42.094604 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.57239E+00    rms(broyden)= 0.57238E+00
  rms(prec ) = 0.64439E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1008
  0.1495  0.1495  0.0521  0.0521

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.06478735
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -220238.10657470
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.59854669
  PAW double counting   =     21571.25880248   -21620.90564453
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3040.90789610
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.38830491 eV

  energy without entropy =     -470.38830491  energy(sigma->0) =     -470.38830491


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   6)  ---------------------------------------


    POTLOK:  cpu time      0.3140: real time      0.3159
    SETDIJ:  cpu time      0.0041: real time      0.0042
     EDDAV:  cpu time     20.3190: real time     20.4971
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -5.063319;  240.036711 electrons
         Band energy:-0.304257E+04;  BLOECHL correction:   -0.005280
       DOS:  cpu time      0.0174: real time      0.0175
    CHARGE:  cpu time      0.9086: real time      0.9164
    MIXING:  cpu time      0.0180: real time      0.0181
    --------------------------------------------
      LOOP:  cpu time     21.5811: real time     21.7691

 eigenvalue-minimisations  :  3440
 total energy-change (2. order) : 0.1284209E+00  (-0.4449986E-01)
 number of electron     239.9999999 magnetization 
 augmentation part        6.9675488 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.030731      0.000000     -2.926454 electrons x Angstroem
 Tr[quadrupol]     -4096.049797

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.272435 eV
 added-field ion interaction         41.989306 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12309E+00    rms(broyden)= 0.12308E+00
  rms(prec ) = 0.13464E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1350
  0.2114  0.2114  0.1446  0.0538  0.0538

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       113.96085761
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -220236.34961931
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.54096606
  PAW double counting   =     21567.61002655   -21617.24734292
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3042.38444595
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.25988406 eV

  energy without entropy =     -470.25988406  energy(sigma->0) =     -470.25988406


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   7)  ---------------------------------------


    POTLOK:  cpu time      0.3115: real time      0.3141
    SETDIJ:  cpu time      0.0034: real time      0.0035
     EDDAV:  cpu time     20.2574: real time     20.4411
 BZINTS: Fermi energy:   -5.053144;  240.000000 electrons
         Band energy:-0.304177E+04;  BLOECHL correction:   -0.005503
       DOS:  cpu time      0.0239: real time      0.0241
    CHARGE:  cpu time      0.9068: real time      0.9150
    MIXING:  cpu time      0.0190: real time      0.0194
    --------------------------------------------
      LOOP:  cpu time     21.5221: real time     21.7172

 eigenvalue-minimisations  :  3408
 total energy-change (2. order) : 0.4379664E-02  (-0.6008585E-03)
 number of electron     239.9999999 magnetization 
 augmentation part        6.9733249 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.031303      0.000000     -2.928079 electrons x Angstroem
 Tr[quadrupol]     -4096.065900

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.272738 eV
 added-field ion interaction         42.012632 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.67902E-01    rms(broyden)= 0.67901E-01
  rms(prec ) = 0.70895E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1610
  0.2793  0.2793  0.1501  0.1501  0.0535  0.0535

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       113.98388088
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -220237.00190816
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.55978195
  PAW double counting   =     21568.51456366   -21618.15410657
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3041.76739006
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.25550439 eV

  energy without entropy =     -470.25550439  energy(sigma->0) =     -470.25550439


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   8)  ---------------------------------------


    POTLOK:  cpu time      0.3113: real time      0.3136
    SETDIJ:  cpu time      0.0050: real time      0.0050
     EDDAV:  cpu time     19.0342: real time     19.2010
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -5.053504;  240.000672 electrons
         Band energy:-0.304135E+04;  BLOECHL correction:   -0.004475
       DOS:  cpu time      0.0168: real time      0.0168
    CHARGE:  cpu time      0.9134: real time      0.9213
    MIXING:  cpu time      0.0191: real time      0.0193
    --------------------------------------------
      LOOP:  cpu time     20.2997: real time     20.4770

 eigenvalue-minimisations  :  3208
 total energy-change (2. order) : 0.2900987E-03  (-0.1408286E-03)
 number of electron     239.9999999 magnetization 
 augmentation part        6.9669223 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.032208      0.000000     -2.930649 electrons x Angstroem
 Tr[quadrupol]     -4096.092984

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.273217 eV
 added-field ion interaction         42.049495 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.82417E-01    rms(broyden)= 0.82416E-01
  rms(prec ) = 0.93782E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2985
  0.6966  0.6966  0.2217  0.1837  0.1837  0.0536  0.0536

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.02026499
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -220237.45712160
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.56220956
  PAW double counting   =     21568.65862010   -21618.29880981
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3041.35005144
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.25521430 eV

  energy without entropy =     -470.25521430  energy(sigma->0) =     -470.25521430


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   9)  ---------------------------------------


    POTLOK:  cpu time      0.3113: real time      0.3133
    SETDIJ:  cpu time      0.0037: real time      0.0038
     EDDAV:  cpu time     20.8481: real time     21.0311
 BZINTS: Fermi energy:   -5.053639;  240.000000 electrons
         Band energy:-0.304106E+04;  BLOECHL correction:   -0.004881
       DOS:  cpu time      0.0228: real time      0.0229
    CHARGE:  cpu time      0.9118: real time      0.9198
    MIXING:  cpu time      0.0185: real time      0.0189
    --------------------------------------------
      LOOP:  cpu time     22.1161: real time     22.3099

 eigenvalue-minimisations  :  3568
 total energy-change (2. order) : 0.1083776E-02  (-0.4963775E-04)
 number of electron     239.9999999 magnetization 
 augmentation part        6.9724650 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.032628      0.000000     -2.931842 electrons x Angstroem
 Tr[quadrupol]     -4096.114359

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.273439 eV
 added-field ion interaction         42.066614 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.41071E-01    rms(broyden)= 0.41070E-01
  rms(prec ) = 0.44190E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3419
  0.9072  0.9072  0.0536  0.0536  0.1826  0.1826  0.2487  0.1994

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.03716132
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -220237.76563016
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.56146740
  PAW double counting   =     21568.30227776   -21617.94219557
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3041.05688517
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.25413052 eV

  energy without entropy =     -470.25413052  energy(sigma->0) =     -470.25413052


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  10)  ---------------------------------------


    POTLOK:  cpu time      0.3110: real time      0.3130
    SETDIJ:  cpu time      0.0034: real time      0.0034
     EDDAV:  cpu time     20.1313: real time     20.3068
 BZINTS: Fermi energy:   -5.050603;  240.000000 electrons
         Band energy:-0.304074E+04;  BLOECHL correction:   -0.004678
       DOS:  cpu time      0.0243: real time      0.0245
    CHARGE:  cpu time      0.9051: real time      0.9127
    MIXING:  cpu time      0.0196: real time      0.0197
    --------------------------------------------
      LOOP:  cpu time     21.3948: real time     21.5800

 eigenvalue-minimisations  :  3416
 total energy-change (2. order) : 0.7215390E-04  (-0.5859396E-04)
 number of electron     239.9999999 magnetization 
 augmentation part        6.9752457 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.033193      0.000000     -2.933446 electrons x Angstroem
 Tr[quadrupol]     -4096.135703

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.273739 eV
 added-field ion interaction         42.089633 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.39985E-01    rms(broyden)= 0.39985E-01
  rms(prec ) = 0.41779E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4346
  1.1347  1.1347  0.4784  0.4784  0.0536  0.0536  0.1812  0.1812  0.2151

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.05988133
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -220238.10238643
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.56086862
  PAW double counting   =     21567.89023633   -21617.52993237
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3040.74239974
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.25405837 eV

  energy without entropy =     -470.25405837  energy(sigma->0) =     -470.25405837


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  11)  ---------------------------------------


    POTLOK:  cpu time      0.3091: real time      0.3111
    SETDIJ:  cpu time      0.0038: real time      0.0039
     EDDAV:  cpu time     20.5589: real time     20.7379
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -5.053171;  240.041957 electrons
         Band energy:-0.304099E+04;  BLOECHL correction:   -0.004602
       DOS:  cpu time      0.0166: real time      0.0167
    CHARGE:  cpu time      0.9130: real time      0.9209
    MIXING:  cpu time      0.0197: real time      0.0198
    --------------------------------------------
      LOOP:  cpu time     21.8211: real time     22.0103

 eigenvalue-minimisations  :  3512
 total energy-change (2. order) : 0.5441369E-05  (-0.1353356E-04)
 number of electron     239.9999999 magnetization 
 augmentation part        6.9659067 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.033572      0.000000     -2.934521 electrons x Angstroem
 Tr[quadrupol]     -4096.146585

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.273939 eV
 added-field ion interaction         42.105056 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.62773E-01    rms(broyden)= 0.62772E-01
  rms(prec ) = 0.76518E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4865
  1.4242  1.4242  0.5287  0.5287  0.0536  0.0536  0.1821  0.1821  0.2441  0.2441

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.07510338
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -220238.07677175
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.55173996
  PAW double counting   =     21567.15428300   -21616.79230236
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3040.77577907
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.25405292 eV

  energy without entropy =     -470.25405292  energy(sigma->0) =     -470.25405292


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  12)  ---------------------------------------


    POTLOK:  cpu time      0.3089: real time      0.3109
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time     20.2045: real time     20.4138
 BZINTS: Fermi energy:   -5.053515;  240.000000 electrons
         Band energy:-0.304064E+04;  BLOECHL correction:   -0.004826
       DOS:  cpu time      0.0237: real time      0.0238
    CHARGE:  cpu time      0.9291: real time      0.9399
    MIXING:  cpu time      0.0198: real time      0.0199
    --------------------------------------------
      LOOP:  cpu time     21.4903: real time     21.7126

 eigenvalue-minimisations  :  3208
 total energy-change (2. order) : 0.2857111E-03  (-0.2262659E-04)
 number of electron     239.9999999 magnetization 
 augmentation part        6.9718742 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.033869      0.000000     -2.935364 electrons x Angstroem
 Tr[quadrupol]     -4096.162730

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.274097 eV
 added-field ion interaction         42.117155 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30682E-01    rms(broyden)= 0.30681E-01
  rms(prec ) = 0.33989E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5113
  1.4695  1.4695  0.6357  0.6357  0.4600  0.0536  0.0536  0.1819  0.1819  0.2414
  0.2414

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.08704499
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -220238.22111407
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.54639791
  PAW double counting   =     21566.29664249   -21615.93359896
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3040.63881348
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.25376721 eV

  energy without entropy =     -470.25376721  energy(sigma->0) =     -470.25376721


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  13)  ---------------------------------------


    POTLOK:  cpu time      0.3077: real time      0.3104
    SETDIJ:  cpu time      0.0042: real time      0.0042
     EDDAV:  cpu time     19.8472: real time     20.0235
 BZINTS: Fermi energy:   -5.054516;  240.000000 electrons
         Band energy:-0.304049E+04;  BLOECHL correction:   -0.004912
       DOS:  cpu time      0.0234: real time      0.0235
    CHARGE:  cpu time      0.9014: real time      0.9092
    MIXING:  cpu time      0.0202: real time      0.0203
    --------------------------------------------
      LOOP:  cpu time     21.1039: real time     21.2910

 eigenvalue-minimisations  :  3368
 total energy-change (2. order) : 0.1109938E-03  (-0.1056598E-04)
 number of electron     239.9999999 magnetization 
 augmentation part        6.9722216 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.034190      0.000000     -2.936275 electrons x Angstroem
 Tr[quadrupol]     -4096.177679

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.274267 eV
 added-field ion interaction         42.130224 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21877E-01    rms(broyden)= 0.21877E-01
  rms(prec ) = 0.25756E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5836
  1.6640  1.6640  0.8480  0.8480  0.5157  0.5157  0.0536  0.0536  0.1819  0.1819
  0.2381  0.2381

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.09994385
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -220238.38337619
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.54353522
  PAW double counting   =     21565.78587276   -21615.42231865
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3040.48698711
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.25365622 eV

  energy without entropy =     -470.25365622  energy(sigma->0) =     -470.25365622


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  14)  ---------------------------------------


    POTLOK:  cpu time      0.3078: real time      0.3098
    SETDIJ:  cpu time      0.0040: real time      0.0040
     EDDAV:  cpu time     19.3822: real time     19.5572
 BZINTS: Fermi energy:   -5.055140;  240.000000 electrons
         Band energy:-0.304026E+04;  BLOECHL correction:   -0.005144
       DOS:  cpu time      0.0243: real time      0.0244
    CHARGE:  cpu time      0.9051: real time      0.9135
    MIXING:  cpu time      0.0207: real time      0.0208
    --------------------------------------------
      LOOP:  cpu time     20.6440: real time     20.8298

 eigenvalue-minimisations  :  3248
 total energy-change (2. order) :-0.8360832E-05  (-0.1509303E-04)
 number of electron     239.9999999 magnetization 
 augmentation part        6.9761857 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.034644      0.000000     -2.937566 electrons x Angstroem
 Tr[quadrupol]     -4096.201425

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.274508 eV
 added-field ion interaction         42.148747 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14811E-01    rms(broyden)= 0.14811E-01
  rms(prec ) = 0.16681E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6561
  2.0164  2.0164  0.9061  0.9061  0.6373  0.6373  0.4660  0.0536  0.0536  0.1819
  0.1819  0.2363  0.2363

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.11822534
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -220238.62685017
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.53872782
  PAW double counting   =     21564.85296444   -21614.48859888
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3040.25780703
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.25366458 eV

  energy without entropy =     -470.25366458  energy(sigma->0) =     -470.25366458


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  15)  ---------------------------------------


    POTLOK:  cpu time      0.3077: real time      0.3109
    SETDIJ:  cpu time      0.0035: real time      0.0036
     EDDAV:  cpu time     19.2272: real time     19.4081
 BZINTS: Fermi energy:   -5.056718;  240.000000 electrons
         Band energy:-0.304026E+04;  BLOECHL correction:   -0.005216
       DOS:  cpu time      0.0247: real time      0.0248
    CHARGE:  cpu time      0.9126: real time      0.9206
    MIXING:  cpu time      0.0203: real time      0.0204
    --------------------------------------------
      LOOP:  cpu time     20.4960: real time     20.6885

 eigenvalue-minimisations  :  3256
 total energy-change (2. order) : 0.8011993E-05  (-0.6150769E-05)
 number of electron     239.9999999 magnetization 
 augmentation part        6.9760179 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.034758      0.000000     -2.937888 electrons x Angstroem
 Tr[quadrupol]     -4096.209884

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.274568 eV
 added-field ion interaction         42.153366 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11455E-01    rms(broyden)= 0.11455E-01
  rms(prec ) = 0.12782E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7069
  2.2820  2.2820  0.9947  0.9947  0.7248  0.7248  0.4750  0.4750  0.0536  0.0536
  0.1819  0.1819  0.2366  0.2366

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.12278437
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -220238.62882076
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.53392935
  PAW double counting   =     21564.34384477   -21613.97867284
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3040.25639536
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.25365657 eV

  energy without entropy =     -470.25365657  energy(sigma->0) =     -470.25365657


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  16)  ---------------------------------------


    POTLOK:  cpu time      0.3076: real time      0.3098
    SETDIJ:  cpu time      0.0041: real time      0.0041
     EDDAV:  cpu time     19.4315: real time     19.5995
 BZINTS: Fermi energy:   -5.057578;  240.000000 electrons
         Band energy:-0.304021E+04;  BLOECHL correction:   -0.005243
       DOS:  cpu time      0.0243: real time      0.0244
    CHARGE:  cpu time      0.9075: real time      0.9158
    MIXING:  cpu time      0.0208: real time      0.0210
    --------------------------------------------
      LOOP:  cpu time     20.6957: real time     20.8746

 eigenvalue-minimisations  :  3272
 total energy-change (2. order) :-0.2061037E-04  (-0.3476988E-05)
 number of electron     239.9999999 magnetization 
 augmentation part        6.9726797 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.034911      0.000000     -2.938323 electrons x Angstroem
 Tr[quadrupol]     -4096.220041

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.274650 eV
 added-field ion interaction         42.159613 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16159E-01    rms(broyden)= 0.16159E-01
  rms(prec ) = 0.20094E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7275
  2.4919  2.4919  1.0064  1.0064  0.7213  0.7213  0.5133  0.5076  0.5076  0.0536
  0.0536  0.1819  0.1819  0.2368  0.2368

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.12895062
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -220238.67393268
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.53026815
  PAW double counting   =     21563.96355518   -21613.59779643
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3040.21439593
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.25367718 eV

  energy without entropy =     -470.25367718  energy(sigma->0) =     -470.25367718


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  17)  ---------------------------------------


    POTLOK:  cpu time      0.3080: real time      0.3100
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time     19.2692: real time     19.4362
 BZINTS: Fermi energy:   -5.058110;  240.000000 electrons
         Band energy:-0.304014E+04;  BLOECHL correction:   -0.005325
       DOS:  cpu time      0.0240: real time      0.0241
    CHARGE:  cpu time      0.9118: real time      0.9198
    MIXING:  cpu time      0.0212: real time      0.0214
    --------------------------------------------
      LOOP:  cpu time     20.5386: real time     20.7159

 eigenvalue-minimisations  :  3248
 total energy-change (2. order) :-0.1430634E-04  (-0.3467714E-05)
 number of electron     239.9999999 magnetization 
 augmentation part        6.9764096 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.035040      0.000000     -2.938690 electrons x Angstroem
 Tr[quadrupol]     -4096.231172

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.274718 eV
 added-field ion interaction         42.164879 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10996E-01    rms(broyden)= 0.10996E-01
  rms(prec ) = 0.12994E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7657
  2.6908  2.6908  1.0626  1.0626  0.7950  0.7950  0.6300  0.6300  0.4746  0.4746
  0.0536  0.0536  0.1819  0.1819  0.2369  0.2369

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.13414723
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -220238.75186578
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.52745545
  PAW double counting   =     21563.63318497   -21613.26701905
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3040.13926820
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.25369149 eV

  energy without entropy =     -470.25369149  energy(sigma->0) =     -470.25369149


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  18)  ---------------------------------------


    POTLOK:  cpu time      0.3083: real time      0.3102
    SETDIJ:  cpu time      0.0039: real time      0.0040
     EDDAV:  cpu time     19.0687: real time     19.2397
 BZINTS: Fermi energy:   -5.058729;  240.000000 electrons
         Band energy:-0.304012E+04;  BLOECHL correction:   -0.005331
       DOS:  cpu time      0.0244: real time      0.0245
    CHARGE:  cpu time      0.9136: real time      0.9216
    MIXING:  cpu time      0.0217: real time      0.0219
    --------------------------------------------
      LOOP:  cpu time     20.3406: real time     20.5219

 eigenvalue-minimisations  :  3160
 total energy-change (2. order) :-0.8268980E-06  (-0.1709872E-05)
 number of electron     239.9999999 magnetization 
 augmentation part        6.9761875 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.035101      0.000000     -2.938863 electrons x Angstroem
 Tr[quadrupol]     -4096.237477

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.274751 eV
 added-field ion interaction         42.167364 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.82745E-02    rms(broyden)= 0.82745E-02
  rms(prec ) = 0.98827E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8368
  2.9753  2.9753  1.3150  1.3150  0.9322  0.9322  0.6558  0.6558  0.5341  0.4953
  0.4953  0.0536  0.0536  0.1819  0.1819  0.2369  0.2369

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.13660028
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -220238.77391857
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.52544082
  PAW double counting   =     21563.52796085   -21613.16152515
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3040.11792445
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.25369231 eV

  energy without entropy =     -470.25369231  energy(sigma->0) =     -470.25369231


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  19)  ---------------------------------------


    POTLOK:  cpu time      0.3107: real time      0.3131
    SETDIJ:  cpu time      0.0040: real time      0.0040
     EDDAV:  cpu time     18.4942: real time     18.6566
 BZINTS: Fermi energy:   -5.059135;  240.000000 electrons
         Band energy:-0.304003E+04;  BLOECHL correction:   -0.005332
       DOS:  cpu time      0.0265: real time      0.0267
    CHARGE:  cpu time      0.9112: real time      0.9195
    MIXING:  cpu time      0.0224: real time      0.0226
    --------------------------------------------
      LOOP:  cpu time     19.7690: real time     19.9425

 eigenvalue-minimisations  :  3064
 total energy-change (2. order) :-0.2292023E-04  (-0.1756745E-05)
 number of electron     239.9999999 magnetization 
 augmentation part        6.9760610 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.035247      0.000000     -2.939278 electrons x Angstroem
 Tr[quadrupol]     -4096.249189

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.274828 eV
 added-field ion interaction         42.173305 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.70676E-02    rms(broyden)= 0.70676E-02
  rms(prec ) = 0.84053E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9294
  3.5111  3.5111  1.5159  1.5159  0.9726  0.9726  0.7812  0.7812  0.5649  0.5649
  0.5465  0.5465  0.0536  0.0536  0.1819  0.1819  0.2369  0.2369

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.14246432
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -220238.86164450
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.52367581
  PAW double counting   =     21563.50476303   -21613.13812952
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3040.03451828
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.25371523 eV

  energy without entropy =     -470.25371523  energy(sigma->0) =     -470.25371523


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  20)  ---------------------------------------


    POTLOK:  cpu time      0.3098: real time      0.3120
    SETDIJ:  cpu time      0.0036: real time      0.0037
     EDDAV:  cpu time     19.8551: real time     20.0302
 BZINTS: Fermi energy:   -5.059286;  240.000000 electrons
         Band energy:-0.303991E+04;  BLOECHL correction:   -0.005314
       DOS:  cpu time      0.0252: real time      0.0253
    CHARGE:  cpu time      0.9123: real time      0.9204
    MIXING:  cpu time      0.0214: real time      0.0217
    --------------------------------------------
      LOOP:  cpu time     21.1274: real time     21.3133

 eigenvalue-minimisations  :  3368
 total energy-change (2. order) :-0.3375206E-04  (-0.3390793E-05)
 number of electron     239.9999999 magnetization 
 augmentation part        6.9726944 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.035437      0.000000     -2.939815 electrons x Angstroem
 Tr[quadrupol]     -4096.264834

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.274929 eV
 added-field ion interaction         42.181015 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16616E-01    rms(broyden)= 0.16616E-01
  rms(prec ) = 0.20709E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9385
  3.8082  3.8082  1.5777  1.5777  0.9699  0.9699  0.7863  0.7863  0.5568  0.5568
  0.5478  0.5478  0.0536  0.0536  0.1819  0.1819  0.2369  0.2369  0.3924

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.15007377
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -220238.99013412
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.52229930
  PAW double counting   =     21563.58361354   -21613.21683453
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3039.91244085
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.25374898 eV

  energy without entropy =     -470.25374898  energy(sigma->0) =     -470.25374898


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  21)  ---------------------------------------


    POTLOK:  cpu time      0.3063: real time      0.3083
    SETDIJ:  cpu time      0.0050: real time      0.0050
     EDDAV:  cpu time     18.9471: real time     19.1130
 BZINTS: Fermi energy:   -5.059451;  240.000000 electrons
         Band energy:-0.303986E+04;  BLOECHL correction:   -0.005374
       DOS:  cpu time      0.0244: real time      0.0245
    CHARGE:  cpu time      0.9052: real time      0.9131
    MIXING:  cpu time      0.0228: real time      0.0229
    --------------------------------------------
      LOOP:  cpu time     20.2107: real time     20.3869

 eigenvalue-minimisations  :  3136
 total energy-change (2. order) :-0.3286230E-04  (-0.1083820E-05)
 number of electron     239.9999999 magnetization 
 augmentation part        6.9762236 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.035516      0.000000     -2.940041 electrons x Angstroem
 Tr[quadrupol]     -4096.272498

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.274971 eV
 added-field ion interaction         42.184260 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.67763E-02    rms(broyden)= 0.67759E-02
  rms(prec ) = 0.85362E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9524
  3.9605  3.9605  1.5855  1.5855  0.9720  0.9720  0.8446  0.8446  0.5628  0.5628
  0.6303  0.6303  0.4960  0.4960  0.0536  0.0536  0.1819  0.1819  0.2369  0.2369

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.15327622
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -220239.04811650
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.52105364
  PAW double counting   =     21563.53013890   -21613.16318060
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3039.85662740
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.25378185 eV

  energy without entropy =     -470.25378185  energy(sigma->0) =     -470.25378185


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  22)  ---------------------------------------


    POTLOK:  cpu time      0.3063: real time      0.3084
    SETDIJ:  cpu time      0.0047: real time      0.0048
     EDDAV:  cpu time     16.6107: real time     16.7566
 BZINTS: Fermi energy:   -5.059654;  240.000000 electrons
         Band energy:-0.303980E+04;  BLOECHL correction:   -0.005348
       DOS:  cpu time      0.0245: real time      0.0247
    CHARGE:  cpu time      0.8978: real time      0.9056
    MIXING:  cpu time      0.0221: real time      0.0222
    --------------------------------------------
      LOOP:  cpu time     17.8661: real time     18.0223

 eigenvalue-minimisations  :  2640
 total energy-change (2. order) :-0.2698886E-05  (-0.2924249E-06)
 number of electron     239.9999999 magnetization 
 augmentation part        6.9727691 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.035614      0.000000     -2.940320 electrons x Angstroem
 Tr[quadrupol]     -4096.279251

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.275023 eV
 added-field ion interaction         42.188261 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16976E-01    rms(broyden)= 0.16975E-01
  rms(prec ) = 0.21025E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9914
  4.2496  4.2496  1.7566  1.7566  0.9612  0.9612  0.9171  0.9171  0.7463  0.7463
  0.5822  0.5822  0.5432  0.5432  0.0536  0.0536  0.1819  0.1819  0.2369  0.2369
  0.3630

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.15722464
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -220239.10354365
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.52043074
  PAW double counting   =     21563.54866249   -21613.18162131
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3039.80461136
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.25378455 eV

  energy without entropy =     -470.25378455  energy(sigma->0) =     -470.25378455


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  23)  ---------------------------------------


    POTLOK:  cpu time      0.3076: real time      0.3096
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time     15.6012: real time     15.7341
 BZINTS: Fermi energy:   -5.059372;  240.000000 electrons
         Band energy:-0.303975E+04;  BLOECHL correction:   -0.005392
       DOS:  cpu time      0.0235: real time      0.0236
    CHARGE:  cpu time      0.9014: real time      0.9093
    MIXING:  cpu time      0.0230: real time      0.0232
    --------------------------------------------
      LOOP:  cpu time     16.8609: real time     17.0042

 eigenvalue-minimisations  :  2360
 total energy-change (2. order) :-0.3327211E-04  (-0.1281016E-06)
 number of electron     239.9999999 magnetization 
 augmentation part        6.9762947 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.035668      0.000000     -2.940472 electrons x Angstroem
 Tr[quadrupol]     -4096.283858

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.275052 eV
 added-field ion interaction         42.190449 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.69142E-02    rms(broyden)= 0.69138E-02
  rms(prec ) = 0.87876E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0474
  4.6824  4.6824  1.9218  1.9218  1.1841  1.1841  0.9544  0.9544  0.7216  0.7216
  0.5781  0.5781  0.6093  0.5316  0.5316  0.0536  0.0536  0.1819  0.1819  0.2369
  0.2369  0.3418

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.15938412
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -220239.15793862
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.52056715
  PAW double counting   =     21563.56324334   -21613.19622134
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3039.75252637
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.25381782 eV

  energy without entropy =     -470.25381782  energy(sigma->0) =     -470.25381782


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  24)  ---------------------------------------


    POTLOK:  cpu time      0.3082: real time      0.3104
    SETDIJ:  cpu time      0.0034: real time      0.0034
     EDDAV:  cpu time     14.9652: real time     15.1029
 BZINTS: Fermi energy:   -5.059397;  240.000000 electrons
         Band energy:-0.303970E+04;  BLOECHL correction:   -0.005384
       DOS:  cpu time      0.0255: real time      0.0256
    CHARGE:  cpu time      0.9017: real time      0.9097
    MIXING:  cpu time      0.0230: real time      0.0231
    --------------------------------------------
      LOOP:  cpu time     16.2270: real time     16.3752

 eigenvalue-minimisations  :  2240
 total energy-change (2. order) :-0.7967144E-05  (-0.1405154E-06)
 number of electron     239.9999999 magnetization 
 augmentation part        6.9761807 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.035763      0.000000     -2.940743 electrons x Angstroem
 Tr[quadrupol]     -4096.290226

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.275102 eV
 added-field ion interaction         42.194328 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.59268E-02    rms(broyden)= 0.59268E-02
  rms(prec ) = 0.75944E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0589
  4.6610  4.6610  2.0611  2.0611  1.2842  1.2842  0.9615  0.9615  0.7873  0.7873
  0.6676  0.6676  0.5620  0.5620  0.5355  0.5355  0.0536  0.0536  0.1819  0.1819
  0.2369  0.2369  0.3683

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.16321227
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -220239.21891892
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.52021379
  PAW double counting   =     21563.56564686   -21613.19858894
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3039.69506475
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.25382578 eV

  energy without entropy =     -470.25382578  energy(sigma->0) =     -470.25382578


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  25)  ---------------------------------------


    POTLOK:  cpu time      0.3077: real time      0.3101
    SETDIJ:  cpu time      0.0046: real time      0.0047
     EDDAV:  cpu time     14.8467: real time     14.9796
 BZINTS: Fermi energy:   -5.059123;  240.000000 electrons
         Band energy:-0.303959E+04;  BLOECHL correction:   -0.005357
       DOS:  cpu time      0.0267: real time      0.0269
    CHARGE:  cpu time      0.9140: real time      0.9222
    MIXING:  cpu time      0.0235: real time      0.0237
    --------------------------------------------
      LOOP:  cpu time     16.1232: real time     16.2671

 eigenvalue-minimisations  :  2240
 total energy-change (2. order) :-0.4295871E-05  (-0.1940231E-06)
 number of electron     239.9999999 magnetization 
 augmentation part        6.9728231 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.035933      0.000000     -2.941223 electrons x Angstroem
 Tr[quadrupol]     -4096.300095

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.275192 eV
 added-field ion interaction         42.201218 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16686E-01    rms(broyden)= 0.16686E-01
  rms(prec ) = 0.20666E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1262
  6.7472  3.2225  3.2225  1.6718  1.6718  0.9557  0.9557  1.0558  0.9520  0.9520
  0.8523  0.6428  0.6428  0.5480  0.5480  0.5321  0.5321  0.0536  0.0536  0.1819
  0.1819  0.2369  0.2369  0.3776

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.17001301
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -220239.33199526
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.52026068
  PAW double counting   =     21563.55754756   -21613.19050248
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3039.58882749
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.25383008 eV

  energy without entropy =     -470.25383008  energy(sigma->0) =     -470.25383008


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  26)  ---------------------------------------


    POTLOK:  cpu time      0.3075: real time      0.3095
    SETDIJ:  cpu time      0.0041: real time      0.0042
     EDDAV:  cpu time     15.6216: real time     15.7577
 BZINTS: Fermi energy:   -5.058808;  240.000000 electrons
         Band energy:-0.303952E+04;  BLOECHL correction:   -0.005390
       DOS:  cpu time      0.0248: real time      0.0249
    CHARGE:  cpu time      0.9055: real time      0.9134
    MIXING:  cpu time      0.0238: real time      0.0240
    --------------------------------------------
      LOOP:  cpu time     16.8874: real time     17.0336

 eigenvalue-minimisations  :  2416
 total energy-change (2. order) :-0.3499107E-04  (-0.1260640E-06)
 number of electron     239.9999999 magnetization 
 augmentation part        6.9763085 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.036027      0.000000     -2.941492 electrons x Angstroem
 Tr[quadrupol]     -4096.306734

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.275242 eV
 added-field ion interaction         42.205084 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.69146E-02    rms(broyden)= 0.69142E-02
  rms(prec ) = 0.87986E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1481
  6.6796  3.7394  3.1066  2.1688  1.3982  1.3111  1.3111  0.9573  0.9573  0.8476
  0.8476  0.6440  0.6440  0.5545  0.5545  0.5702  0.5434  0.5434  0.0536  0.0536
  0.1819  0.1819  0.2369  0.2369  0.3800

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.17382841
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -220239.40830733
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.52026661
  PAW double counting   =     21563.55388691   -21613.18686109
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3039.51635249
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.25386507 eV

  energy without entropy =     -470.25386507  energy(sigma->0) =     -470.25386507


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  27)  ---------------------------------------


    POTLOK:  cpu time      0.3066: real time      0.3086
    SETDIJ:  cpu time      0.0050: real time      0.0051
     EDDAV:  cpu time     14.6052: real time     14.7355
 BZINTS: Fermi energy:   -5.058672;  240.000000 electrons
         Band energy:-0.303945E+04;  BLOECHL correction:   -0.005375
       DOS:  cpu time      0.0232: real time      0.0233
    CHARGE:  cpu time      0.9044: real time      0.9119
    MIXING:  cpu time      0.0246: real time      0.0248
    --------------------------------------------
      LOOP:  cpu time     15.8689: real time     16.0091

 eigenvalue-minimisations  :  2184
 total energy-change (2. order) :-0.3736903E-05  (-0.8008315E-07)
 number of electron     239.9999999 magnetization 
 augmentation part        6.9761764 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.036145      0.000000     -2.941826 electrons x Angstroem
 Tr[quadrupol]     -4096.313492

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.275305 eV
 added-field ion interaction         42.209872 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.59881E-02    rms(broyden)= 0.59880E-02
  rms(prec ) = 0.76453E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2500
  8.5435  3.9061  3.9061  1.9189  1.9189  1.2441  1.2441  0.9601  0.9601  0.8607
  0.8607  0.7373  0.7373  0.6310  0.6310  0.5294  0.5294  0.5302  0.5302  0.0536
  0.0536  0.1819  0.1819  0.2369  0.2369  0.3759

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.17855359
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -220239.48266627
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.52014673
  PAW double counting   =     21563.54724192   -21613.18021056
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3039.44660811
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.25386881 eV

  energy without entropy =     -470.25386881  energy(sigma->0) =     -470.25386881


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  28)  ---------------------------------------


    POTLOK:  cpu time      0.3119: real time      0.3141
    SETDIJ:  cpu time      0.0047: real time      0.0048
     EDDAV:  cpu time     15.5466: real time     15.7064
 BZINTS: Fermi energy:   -5.058148;  240.000000 electrons
         Band energy:-0.303929E+04;  BLOECHL correction:   -0.005329
       DOS:  cpu time      0.0242: real time      0.0243
    CHARGE:  cpu time      0.9072: real time      0.9150
    MIXING:  cpu time      0.0246: real time      0.0248
    --------------------------------------------
      LOOP:  cpu time     16.8193: real time     16.9894

 eigenvalue-minimisations  :  2112
 total energy-change (2. order) :-0.1025939E-04  (-0.1502561E-06)
 number of electron     239.9999999 magnetization 
 augmentation part        6.9727712 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.036414      0.000000     -2.942590 electrons x Angstroem
 Tr[quadrupol]     -4096.327786

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.275448 eV
 added-field ion interaction         42.220831 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16676E-01    rms(broyden)= 0.16676E-01
  rms(prec ) = 0.20710E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3144
  9.2391  4.3556  4.3556  1.9185  1.9185  1.7527  0.9581  0.9581  1.0485  0.9835
  0.9835  0.7714  0.7714  0.7357  0.6393  0.6393  0.5370  0.5370  0.5325  0.5325
  0.0536  0.0536  0.1819  0.1819  0.2369  0.2369  0.3763

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.18936983
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -220239.64863273
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.52015399
  PAW double counting   =     21563.52610756   -21613.15909410
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3039.29145751
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.25387907 eV

  energy without entropy =     -470.25387907  energy(sigma->0) =     -470.25387907


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  29)  ---------------------------------------


    POTLOK:  cpu time      0.3059: real time      0.3079
    SETDIJ:  cpu time      0.0040: real time      0.0040
     EDDAV:  cpu time     14.6884: real time     14.8179
 BZINTS: Fermi energy:   -5.057778;  240.000000 electrons
         Band energy:-0.303920E+04;  BLOECHL correction:   -0.005335
       DOS:  cpu time      0.0258: real time      0.0259
    CHARGE:  cpu time      0.9033: real time      0.9113
    MIXING:  cpu time      0.0252: real time      0.0254
    --------------------------------------------
      LOOP:  cpu time     15.9525: real time     16.0924

 eigenvalue-minimisations  :  2192
 total energy-change (2. order) :-0.1839918E-04  (-0.1156289E-06)
 number of electron     239.9999999 magnetization 
 augmentation part        6.9759885 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.036573      0.000000     -2.943041 electrons x Angstroem
 Tr[quadrupol]     -4096.336519

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.275532 eV
 added-field ion interaction         42.227308 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.51915E-02    rms(broyden)= 0.51911E-02
  rms(prec ) = 0.65695E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3145
  9.6951  4.4244  4.4244  2.0646  2.0646  1.5712  0.9522  0.9522  1.0672  0.9453
  0.9453  0.8333  0.8333  0.7300  0.6547  0.6547  0.0536  0.0536  0.1819  0.1819
  0.2369  0.2369  0.5383  0.5383  0.5592  0.5181  0.5181  0.3753

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.19576270
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -220239.74986518
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.52015438
  PAW double counting   =     21563.50922707   -21613.14222950
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3039.19662083
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.25389747 eV

  energy without entropy =     -470.25389747  energy(sigma->0) =     -470.25389747


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  30)  ---------------------------------------


    POTLOK:  cpu time      0.3046: real time      0.3064
    SETDIJ:  cpu time      0.0053: real time      0.0053
     EDDAV:  cpu time     14.2927: real time     14.4643
 BZINTS: Fermi energy:   -5.057508;  240.000000 electrons
         Band energy:-0.303912E+04;  BLOECHL correction:   -0.005305
       DOS:  cpu time      0.0239: real time      0.0240
    CHARGE:  cpu time      0.9138: real time      0.9215
    MIXING:  cpu time      0.0253: real time      0.0255
    --------------------------------------------
      LOOP:  cpu time     15.5655: real time     15.7471

 eigenvalue-minimisations  :  2096
 total energy-change (2. order) :-0.5016569E-05  (-0.6704950E-07)
 number of electron     239.9999999 magnetization 
 augmentation part        6.9727329 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.036733      0.000000     -2.943496 electrons x Angstroem
 Tr[quadrupol]     -4096.344424

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.275617 eV
 added-field ion interaction         42.233827 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16455E-01    rms(broyden)= 0.16455E-01
  rms(prec ) = 0.20524E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3243
  9.8822  4.4429  4.4429  2.3222  1.9759  1.9759  1.1258  1.1258  0.9501  0.9501
  0.9523  0.9523  0.6462  0.6462  0.7071  0.7071  0.0536  0.0536  0.1819  0.1819
  0.2369  0.2369  0.5355  0.5355  0.6473  0.5235  0.5235  0.5154  0.3752

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.20219643
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -220239.83744083
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.52007463
  PAW double counting   =     21563.49554843   -21613.12853961
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3039.11541544
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.25390248 eV

  energy without entropy =     -470.25390248  energy(sigma->0) =     -470.25390248


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  31)  ---------------------------------------


    POTLOK:  cpu time      0.3052: real time      0.3075
    SETDIJ:  cpu time      0.0051: real time      0.0051
     EDDAV:  cpu time     14.3252: real time     14.4528
 BZINTS: Fermi energy:   -5.057302;  240.000000 electrons
         Band energy:-0.303907E+04;  BLOECHL correction:   -0.005318
       DOS:  cpu time      0.0254: real time      0.0255
    CHARGE:  cpu time      0.9040: real time      0.9121
    MIXING:  cpu time      0.0257: real time      0.0259
    --------------------------------------------
      LOOP:  cpu time     15.5904: real time     15.7289

 eigenvalue-minimisations  :  2104
 total energy-change (2. order) :-0.1497014E-04  (-0.5291708E-07)
 number of electron     239.9999999 magnetization 
 augmentation part        6.9759961 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.036832      0.000000     -2.943777 electrons x Angstroem
 Tr[quadrupol]     -4096.349470

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.275670 eV
 added-field ion interaction         42.237867 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.55420E-02    rms(broyden)= 0.55416E-02
  rms(prec ) = 0.69504E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3977
 10.9104  4.6407  4.6407  2.9782  2.0222  2.0222  1.3190  1.3190  0.9577  0.9577
  0.9924  0.9924  0.7779  0.7779  0.0536  0.0536  0.1819  0.1819  0.6549  0.6549
  0.2369  0.2369  0.6741  0.6741  0.5391  0.5391  0.5209  0.5209  0.5251  0.3751

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.20618359
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -220239.89114556
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.51997362
  PAW double counting   =     21563.47676550   -21613.10974588
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3039.06562263
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.25391745 eV

  energy without entropy =     -470.25391745  energy(sigma->0) =     -470.25391745


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  32)  ---------------------------------------


    POTLOK:  cpu time      0.3060: real time      0.3084
    SETDIJ:  cpu time      0.0035: real time      0.0035
     EDDAV:  cpu time     14.1175: real time     14.2388
 BZINTS: Fermi energy:   -5.057132;  240.000000 electrons
         Band energy:-0.303901E+04;  BLOECHL correction:   -0.005290
       DOS:  cpu time      0.0249: real time      0.0250
    CHARGE:  cpu time      0.8943: real time      0.9018
    MIXING:  cpu time      0.0260: real time      0.0262
    --------------------------------------------
      LOOP:  cpu time     15.3722: real time     15.5038

 eigenvalue-minimisations  :  2024
 total energy-change (2. order) : 0.1335371E-05  (-0.4477475E-07)
 number of electron     239.9999999 magnetization 
 augmentation part        6.9727178 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.036952      0.000000     -2.944118 electrons x Angstroem
 Tr[quadrupol]     -4096.354836

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.275734 eV
 added-field ion interaction         42.242755 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16290E-01    rms(broyden)= 0.16290E-01
  rms(prec ) = 0.20368E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4438
 11.9860  4.9645  4.9645  2.7094  2.1478  2.1478  1.4275  1.4275  1.0765  1.0765
  0.9556  0.9556  0.7953  0.7953  0.7231  0.7231  0.7159  0.6466  0.6466  0.0536
  0.0536  0.1819  0.1819  0.2369  0.2369  0.5363  0.5363  0.5295  0.5295  0.4225
  0.3744

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.21100755
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -220239.94656343
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.51990333
  PAW double counting   =     21563.46862622   -21613.10159508
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3039.01496861
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.25391612 eV

  energy without entropy =     -470.25391612  energy(sigma->0) =     -470.25391612


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  33)  ---------------------------------------


    POTLOK:  cpu time      0.3063: real time      0.3084
    SETDIJ:  cpu time      0.0058: real time      0.0058
     EDDAV:  cpu time     14.6735: real time     14.7996
 BZINTS: Fermi energy:   -5.056987;  240.000000 electrons
         Band energy:-0.303898E+04;  BLOECHL correction:   -0.005310
       DOS:  cpu time      0.0255: real time      0.0256
    CHARGE:  cpu time      0.9017: real time      0.9094
    MIXING:  cpu time      0.0264: real time      0.0266
    --------------------------------------------
      LOOP:  cpu time     15.9392: real time     16.0755

 eigenvalue-minimisations  :  2152
 total energy-change (2. order) :-0.1904921E-04  (-0.4362139E-07)
 number of electron     239.9999999 magnetization 
 augmentation part        6.9760551 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.037033      0.000000     -2.944346 electrons x Angstroem
 Tr[quadrupol]     -4096.358569

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.275777 eV
 added-field ion interaction         42.246035 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.61344E-02    rms(broyden)= 0.61340E-02
  rms(prec ) = 0.76536E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4930
 13.1488  4.6326  4.6326  3.7333  2.3229  2.3229  1.5772  1.5772  1.0994  1.0994
  0.9549  0.9549  0.8746  0.8746  0.0536  0.0536  0.1819  0.1819  0.2369  0.2369
  0.6433  0.6433  0.7358  0.7358  0.5370  0.5370  0.6644  0.6644  0.5298  0.5298
  0.4318  0.3745

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.21424521
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -220239.98222665
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.51979193
  PAW double counting   =     21563.45078382   -21613.08374098
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3038.98246239
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.25393517 eV

  energy without entropy =     -470.25393517  energy(sigma->0) =     -470.25393517


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  34)  ---------------------------------------


    POTLOK:  cpu time      0.3071: real time      0.3094
    SETDIJ:  cpu time      0.0044: real time      0.0044
     EDDAV:  cpu time     14.1089: real time     14.2326
 BZINTS: Fermi energy:   -5.056871;  240.000000 electrons
         Band energy:-0.303894E+04;  BLOECHL correction:   -0.005282
       DOS:  cpu time      0.0254: real time      0.0255
    CHARGE:  cpu time      0.9112: real time      0.9188
    MIXING:  cpu time      0.0266: real time      0.0268
    --------------------------------------------
      LOOP:  cpu time     15.3835: real time     15.5175

 eigenvalue-minimisations  :  2008
 total energy-change (2. order) : 0.7177936E-05  (-0.4600819E-07)
 number of electron     239.9999999 magnetization 
 augmentation part        6.9727114 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.037145      0.000000     -2.944665 electrons x Angstroem
 Tr[quadrupol]     -4096.363237

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.275837 eV
 added-field ion interaction         42.250604 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16182E-01    rms(broyden)= 0.16182E-01
  rms(prec ) = 0.20260E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5351
 14.1039  4.8474  4.8474  4.2129  2.4253  2.4253  1.5872  1.5872  1.1257  1.1257
  0.9550  0.9550  0.9330  0.9330  0.0536  0.0536  0.1819  0.1819  0.7822  0.7822
  0.6453  0.6453  0.6978  0.6978  0.2369  0.2369  0.5371  0.5371  0.5267  0.5267
  0.5090  0.3733  0.3889

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.21875481
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -220240.02681483
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.51972616
  PAW double counting   =     21563.44526458   -21613.07821350
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3038.94231912
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.25392799 eV

  energy without entropy =     -470.25392799  energy(sigma->0) =     -470.25392799


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  35)  ---------------------------------------


    POTLOK:  cpu time      0.3079: real time      0.3103
    SETDIJ:  cpu time      0.0032: real time      0.0033
     EDDAV:  cpu time     14.4706: real time     14.6016
 BZINTS: Fermi energy:   -5.056765;  240.000000 electrons
         Band energy:-0.303892E+04;  BLOECHL correction:   -0.005306
       DOS:  cpu time      0.0250: real time      0.0252
    CHARGE:  cpu time      0.9103: real time      0.9179
    MIXING:  cpu time      0.0279: real time      0.0281
    --------------------------------------------
      LOOP:  cpu time     15.7450: real time     15.8863

 eigenvalue-minimisations  :  2168
 total energy-change (2. order) :-0.2300294E-04  (-0.3585715E-07)
 number of electron     239.9999999 magnetization 
 augmentation part        6.9760972 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.037213      0.000000     -2.944857 electrons x Angstroem
 Tr[quadrupol]     -4096.365985

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.275873 eV
 added-field ion interaction         42.253366 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.65343E-02    rms(broyden)= 0.65339E-02
  rms(prec ) = 0.81310E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6005
 15.1319  6.0962  4.5338  4.5338  2.5528  2.5528  1.6685  1.6685  1.1915  1.1915
  0.9555  0.9555  1.0070  1.0070  0.8131  0.8131  0.6447  0.6447  0.0536  0.0536
  0.1819  0.1819  0.2369  0.2369  0.6853  0.6853  0.5369  0.5369  0.6192  0.6192
  0.5245  0.5245  0.3740  0.4032

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.22148085
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -220240.04912399
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.51962224
  PAW double counting   =     21563.42994730   -21613.06288557
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3038.92266572
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.25395099 eV

  energy without entropy =     -470.25395099  energy(sigma->0) =     -470.25395099


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  36)  ---------------------------------------


    POTLOK:  cpu time      0.3075: real time      0.3099
    SETDIJ:  cpu time      0.0041: real time      0.0042
     EDDAV:  cpu time     14.1014: real time     14.2248
 WARNING: DENTET: can't reach specified precision
     Number of Electrons is NELECT = 240

 BZINTS: Fermi energy:   -5.056680;  240.000000 electrons
         Band energy:-0.303889E+04;  BLOECHL correction:   -0.005292
       DOS:  cpu time      0.0270: real time      0.0284
    CHARGE:  cpu time      0.8988: real time      0.9069
    MIXING:  cpu time      0.0281: real time      0.0283
    --------------------------------------------
      LOOP:  cpu time     15.3670: real time     15.5025

 eigenvalue-minimisations  :  2024
 total energy-change (2. order) :-0.4087371E-05  (-0.4280344E-07)
 number of electron     239.9999999 magnetization 
 augmentation part        6.9759052 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.037323      0.000000     -2.945171 electrons x Angstroem
 Tr[quadrupol]     -4096.370297

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.275931 eV
 added-field ion interaction         42.257863 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.52355E-02    rms(broyden)= 0.52355E-02
  rms(prec ) = 0.65138E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5464
 15.2461  5.9044  4.3591  4.3591  2.5380  2.5380  1.6804  1.6804  1.2200  1.2200
  0.9560  0.9560  1.0014  1.0014  0.7994  0.7994  0.0536  0.0536  0.6478  0.6478
  0.6944  0.6944  0.5373  0.5373  0.6133  0.6133  0.5235  0.5235  0.1819  0.1819
  0.2369  0.2369  0.1204  0.3736  0.3949

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.22591900
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -220240.08765633
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.51956929
  PAW double counting   =     21563.42690409   -21613.05983752
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3038.88852750
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.25395508 eV

  energy without entropy =     -470.25395508  energy(sigma->0) =     -470.25395508


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  37)  ---------------------------------------


    POTLOK:  cpu time      0.3084: real time      0.3104
    SETDIJ:  cpu time      0.0061: real time      0.0061
     EDDAV:  cpu time     14.0252: real time     14.1511
 BZINTS: Fermi energy:   -5.056535;  240.000000 electrons
         Band energy:-0.303885E+04;  BLOECHL correction:   -0.005263
       DOS:  cpu time      0.0242: real time      0.0243
    CHARGE:  cpu time      0.9143: real time      0.9224
    MIXING:  cpu time      0.0291: real time      0.0293
    --------------------------------------------
      LOOP:  cpu time     15.3073: real time     15.4436

 eigenvalue-minimisations  :  2048
 total energy-change (2. order) :-0.1264765E-04  (-0.1988125E-07)
 number of electron     239.9999999 magnetization 
 augmentation part        6.9726748 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.037507      0.000000     -2.945693 electrons x Angstroem
 Tr[quadrupol]     -4096.376125

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.276029 eV
 added-field ion interaction         42.265349 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16250E-01    rms(broyden)= 0.16250E-01
  rms(prec ) = 0.20370E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5127
 15.2796  5.9531  4.3258  4.3258  2.5411  2.5411  1.6861  1.6861  1.2195  1.2195
  0.9560  0.9560  0.9970  0.9970  0.8024  0.8024  0.6467  0.6467  0.0536  0.0536
  0.2074  0.2074  0.1819  0.1819  0.2369  0.2369  0.6901  0.6901  0.5373  0.5373
  0.6167  0.6167  0.5246  0.5246  0.3740  0.4036

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.23330673
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -220240.13206677
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.51953892
  PAW double counting   =     21563.41504036   -21613.04796695
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3038.85149392
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.25396773 eV

  energy without entropy =     -470.25396773  energy(sigma->0) =     -470.25396773


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  38)  ---------------------------------------


    POTLOK:  cpu time      0.3094: real time      0.3120
    SETDIJ:  cpu time      0.0035: real time      0.0035
     EDDAV:  cpu time     13.6773: real time     13.7992
 BZINTS: Fermi energy:   -5.056389;  240.000000 electrons
         Band energy:-0.303881E+04;  BLOECHL correction:   -0.005256
       DOS:  cpu time      0.0251: real time      0.0253
    CHARGE:  cpu time      0.9073: real time      0.9152
    MIXING:  cpu time      0.0285: real time      0.0289
    --------------------------------------------
      LOOP:  cpu time     14.9512: real time     15.0841

 eigenvalue-minimisations  :  1984
 total energy-change (2. order) :-0.1187393E-04  (-0.5236777E-07)
 number of electron     239.9999999 magnetization 
 augmentation part        6.9726664 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.037679      0.000000     -2.946181 electrons x Angstroem
 Tr[quadrupol]     -4096.382214

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.276121 eV
 added-field ion interaction         42.272361 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16225E-01    rms(broyden)= 0.16225E-01
  rms(prec ) = 0.20353E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5377
 15.6240  6.1760  4.4936  4.4936  2.5840  2.5840  1.6756  1.6756  1.2164  1.2164
  0.6718  0.6718  0.9553  0.9553  0.9953  0.9953  0.0536  0.0536  0.7946  0.7946
  0.1819  0.1819  0.6455  0.6455  0.6945  0.6945  0.6396  0.6396  0.2369  0.2369
  0.5324  0.5324  0.5329  0.5329  0.4570  0.4570  0.3746

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.24022740
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -220240.17850083
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.51940449
  PAW double counting   =     21563.39946032   -21613.03237146
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3038.81187342
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.25397960 eV

  energy without entropy =     -470.25397960  energy(sigma->0) =     -470.25397960


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  39)  ---------------------------------------


    POTLOK:  cpu time      0.3116: real time      0.3143
    SETDIJ:  cpu time      0.0035: real time      0.0035
     EDDAV:  cpu time     13.9147: real time     14.0427
 BZINTS: Fermi energy:   -5.056077;  240.000000 electrons
         Band energy:-0.303873E+04;  BLOECHL correction:   -0.005243
       DOS:  cpu time      0.0262: real time      0.0264
    CHARGE:  cpu time      0.9026: real time      0.9106
    MIXING:  cpu time      0.0298: real time      0.0300
    --------------------------------------------
      LOOP:  cpu time     15.1884: real time     15.3276

 eigenvalue-minimisations  :  1992
 total energy-change (2. order) :-0.2480726E-04  (-0.8768100E-07)
 number of electron     239.9999999 magnetization 
 augmentation part        6.9726681 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.038147      0.000000     -2.947510 electrons x Angstroem
 Tr[quadrupol]     -4096.397287

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.276370 eV
 added-field ion interaction         42.291422 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15878E-01    rms(broyden)= 0.15878E-01
  rms(prec ) = 0.19986E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5618
 16.1723  6.6373  4.6771  4.6771  2.5663  2.5663  1.6841  1.6841  0.9780  0.9780
  1.1625  1.1625  0.9565  0.9565  1.0085  1.0085  0.0536  0.0536  0.1819  0.1819
  0.7731  0.7731  0.2369  0.2369  0.6633  0.6633  0.6849  0.6849  0.6465  0.6465
  0.5248  0.5248  0.5524  0.5524  0.5179  0.5179  0.4268  0.3745

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.25903890
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -220240.27658337
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.51898684
  PAW double counting   =     21563.35999725   -21612.99285812
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3038.73225980
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.25400441 eV

  energy without entropy =     -470.25400441  energy(sigma->0) =     -470.25400441


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  40)  ---------------------------------------


    POTLOK:  cpu time      0.3128: real time      0.3151
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     13.8425: real time     13.9671
 BZINTS: Fermi energy:   -5.055894;  240.000000 electrons
         Band energy:-0.303869E+04;  BLOECHL correction:   -0.005264
       DOS:  cpu time      0.0255: real time      0.0256
    CHARGE:  cpu time      0.9213: real time      0.9295
    MIXING:  cpu time      0.0303: real time      0.0305
    --------------------------------------------
      LOOP:  cpu time     15.1371: real time     15.2726

 eigenvalue-minimisations  :  1984
 total energy-change (2. order) :-0.3671044E-04  (-0.5664256E-07)
 number of electron     239.9999999 magnetization 
 augmentation part        6.9760387 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.038426      0.000000     -2.948304 electrons x Angstroem
 Tr[quadrupol]     -4096.406398

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.276519 eV
 added-field ion interaction         42.302814 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.66905E-02    rms(broyden)= 0.66900E-02
  rms(prec ) = 0.82276E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6219
 17.0709  7.3649  5.0489  5.0489  2.6163  2.6163  1.7641  1.7641  1.2225  1.2225
  1.1841  1.1841  0.9583  0.9583  0.9735  0.9735  0.0536  0.0536  0.7008  0.7008
  0.1819  0.1819  0.2369  0.2369  0.7729  0.7729  0.6238  0.6238  0.6746  0.6746
  0.6445  0.6445  0.5351  0.5351  0.5329  0.5329  0.5564  0.3745  0.4383

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.27028185
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -220240.33171454
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.51870038
  PAW double counting   =     21563.33702274   -21612.96984969
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3038.68815576
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.25404112 eV

  energy without entropy =     -470.25404112  energy(sigma->0) =     -470.25404112


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  41)  ---------------------------------------


    POTLOK:  cpu time      0.3143: real time      0.3164
    SETDIJ:  cpu time      0.0040: real time      0.0041
     EDDAV:  cpu time     14.7613: real time     14.8920
 BZINTS: Fermi energy:   -5.055787;  240.000000 electrons
         Band energy:-0.303865E+04;  BLOECHL correction:   -0.005233
       DOS:  cpu time      0.0248: real time      0.0249
    CHARGE:  cpu time      0.9253: real time      0.9335
    MIXING:  cpu time      0.0318: real time      0.0321
    --------------------------------------------
      LOOP:  cpu time     16.0615: real time     16.2030

 eigenvalue-minimisations  :  2176
 total energy-change (2. order) :-0.5027832E-05  (-0.6540728E-07)
 number of electron     239.9999999 magnetization 
 augmentation part        6.9726500 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.038669      0.000000     -2.948993 electrons x Angstroem
 Tr[quadrupol]     -4096.414223

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.276648 eV
 added-field ion interaction         42.312709 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16019E-01    rms(broyden)= 0.16018E-01
  rms(prec ) = 0.20143E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6861
 18.3062  9.0780  5.1458  5.1458  2.5641  2.5641  1.8035  1.8035  1.2468  1.2468
  1.2439  1.2439  0.9569  0.9569  0.9651  0.9651  0.7960  0.7960  0.0536  0.0536
  0.1819  0.1819  0.2369  0.2369  0.7442  0.7442  0.7541  0.7541  0.6140  0.6140
  0.5355  0.5355  0.6697  0.6697  0.5785  0.5785  0.5324  0.5324  0.3745  0.4374

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.28004826
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -220240.38218561
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.51863277
  PAW double counting   =     21563.33697477   -21612.96979913
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3038.64739111
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.25404615 eV

  energy without entropy =     -470.25404615  energy(sigma->0) =     -470.25404615


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  42)  ---------------------------------------


    POTLOK:  cpu time      0.3131: real time      0.3153
    SETDIJ:  cpu time      0.0053: real time      0.0054
     EDDAV:  cpu time     14.8066: real time     14.9414
 BZINTS: Fermi energy:   -5.055748;  240.000000 electrons
         Band energy:-0.303864E+04;  BLOECHL correction:   -0.005231
       DOS:  cpu time      0.0239: real time      0.0241
    CHARGE:  cpu time      0.9144: real time      0.9224
    MIXING:  cpu time      0.0318: real time      0.0321
    --------------------------------------------
      LOOP:  cpu time     16.0951: real time     16.2405

 eigenvalue-minimisations  :  2216
 total energy-change (2. order) :-0.2527435E-05  (-0.3451840E-07)
 number of electron     239.9999999 magnetization 
 augmentation part        6.9726519 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.038808      0.000000     -2.949386 electrons x Angstroem
 Tr[quadrupol]     -4096.418275

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.276722 eV
 added-field ion interaction         42.318343 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15957E-01    rms(broyden)= 0.15957E-01
  rms(prec ) = 0.20080E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7992
 21.0208 10.9566  5.3010  5.3010  2.7562  2.7562  1.7699  1.7699  1.3422  1.3422
  1.2149  1.2149  1.0918  1.0918  0.9578  0.9578  0.7727  0.7727  0.0536  0.0536
  0.1819  0.1819  0.8043  0.8043  0.2369  0.2369  0.7048  0.7048  0.7192  0.7192
  0.6096  0.6096  0.6349  0.6349  0.5354  0.5354  0.5319  0.5319  0.5390  0.3745
  0.4378

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.28560824
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -220240.39923255
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.51853418
  PAW double counting   =     21563.33075329   -21612.96357074
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3038.63581500
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.25404867 eV

  energy without entropy =     -470.25404867  energy(sigma->0) =     -470.25404867


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  43)  ---------------------------------------


    POTLOK:  cpu time      0.3133: real time      0.3160
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     13.7332: real time     13.8575
 BZINTS: Fermi energy:   -5.055809;  240.000000 electrons
         Band energy:-0.303865E+04;  BLOECHL correction:   -0.005252
       DOS:  cpu time      0.0269: real time      0.0271
    CHARGE:  cpu time      0.9128: real time      0.9209
    MIXING:  cpu time      0.0314: real time      0.0317
    --------------------------------------------
      LOOP:  cpu time     15.0224: real time     15.1580

 eigenvalue-minimisations  :  1936
 total energy-change (2. order) :-0.1271628E-04  (-0.9771840E-08)
 number of electron     239.9999999 magnetization 
 augmentation part        6.9758912 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.038827      0.000000     -2.949441 electrons x Angstroem
 Tr[quadrupol]     -4096.418031

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.276732 eV
 added-field ion interaction         42.319133 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.56779E-02    rms(broyden)= 0.56773E-02
  rms(prec ) = 0.69766E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7905
 21.6568 11.0823  5.3296  5.3296  2.7137  2.7137  1.7382  1.7382  1.3697  1.3697
  1.1673  1.1673  1.1549  1.1549  0.9600  0.9600  0.0536  0.0536  0.7601  0.7601
  0.1819  0.1819  0.7732  0.7732  0.2369  0.2369  0.7675  0.7675  0.7439  0.7439
  0.6667  0.6667  0.6029  0.6029  0.5358  0.5358  0.5338  0.5338  0.5361  0.5361
  0.3745  0.4373

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.28638780
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -220240.38160323
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.51850540
  PAW double counting   =     21563.33382969   -21612.96664684
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3038.65420812
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.25406139 eV

  energy without entropy =     -470.25406139  energy(sigma->0) =     -470.25406139


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  44)  ---------------------------------------


    POTLOK:  cpu time      0.3125: real time      0.3149
    SETDIJ:  cpu time      0.0044: real time      0.0045
     EDDAV:  cpu time     14.2506: real time     14.3757
 BZINTS: Fermi energy:   -5.055807;  240.000000 electrons
         Band energy:-0.303865E+04;  BLOECHL correction:   -0.005232
       DOS:  cpu time      0.0247: real time      0.0248
    --------------------------------------------
      LOOP:  cpu time     14.5922: real time     14.7199

 eigenvalue-minimisations  :  2064
 total energy-change (2. order) : 0.3228779E-06  (-0.3326203E-07)
 number of electron     239.9999999 magnetization 
 augmentation part        6.9758912 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.038904      0.000000     -2.949658 electrons x Angstroem
 Tr[quadrupol]     -4096.419811

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.276773 eV
 added-field ion interaction         42.322250 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       114.28946389
  Ewald energy   TEWEN  =    211710.04929752
  -Hartree energ DENC   =   -220240.38543122
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       853.51852717
  PAW double counting   =     21563.33859297   -21612.97141299
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -3038.65347480
  atomic energy  EATOM  =     10180.56037639
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -470.25406107 eV

  energy without entropy =     -470.25406107  energy(sigma->0) =     -470.25406107


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -63.2753       2 -61.3756       3 -62.8709       4 -58.4794       5 -58.4428
       6 -57.1312       7 -59.9969       8 -57.9581       9 -56.9190      10 -59.2454
      11 -57.2946      12 -56.7500      13 -60.6208      14 -61.9451      15 -56.9310
      16 -61.4092      17 -59.8576      18 -60.7370      19 -63.3727      20 -63.3854
      21 -59.1056      22 -56.8088      23 -62.5694      24 -63.5379      25 -44.2255
      26 -44.9849      27 -44.8115      28 -43.3472      29 -44.0678      30 -43.4349
      31 -46.9311      32 -42.6819      33 -41.3294      34 -42.6496      35 -47.5692
      36 -40.5966      37 -45.6043      38 -45.5456      39 -47.0718      40 -42.0943
      41 -40.8119      42 -47.7043      43 -41.6480      44 -40.9703      45 -47.6816
      46 -40.6897      47 -47.6702      48 -46.0220      49 -76.3342      50 -76.7583
      51 -76.0269      52 -76.8444      53 -74.9934      54 -72.6875      55 -74.1996
      56 -70.5177      57 -70.5075      58 -70.7542      59 -70.3730      60 -70.8854
      61 -70.3566      62 -72.0625      63 -71.5378      64 -72.8243      65 -72.0273
      66 -73.4387      67 -76.8364      68 -74.3144      69 -73.5711      70 -74.9621
      71 -75.5414      72 -77.0098
 
 
 
 E-fermi :  -5.0558     XC(G=0):  -2.3663     alpha+bet : -1.2766

 Fermi energy:        -5.0558072298

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.1810      2.00000
      2     -26.0664      2.00000
      3     -26.0454      2.00000
      4     -25.8949      2.00000
      5     -25.4624      2.00000
      6     -25.1484      2.00000
      7     -24.6828      2.00000
      8     -24.1277      2.00000
      9     -24.0973      2.00000
     10     -23.4449      2.00000
     11     -23.3347      2.00000
     12     -22.7014      2.00000
     13     -22.5761      2.00000
     14     -21.9578      2.00000
     15     -21.8196      2.00000
     16     -21.1869      2.00000
     17     -21.1555      2.00000
     18     -20.6634      2.00000
     19     -20.0302      2.00000
     20     -19.8586      2.00000
     21     -19.6283      2.00000
     22     -19.5725      2.00000
     23     -19.4656      2.00000
     24     -19.4324      2.00000
     25     -17.9222      2.00000
     26     -17.8832      2.00000
     27     -17.8484      2.00000
     28     -17.7412      2.00000
     29     -17.3002      2.00000
     30     -17.0904      2.00000
     31     -16.4937      2.00000
     32     -16.0549      2.00000
     33     -16.0027      2.00000
     34     -15.4339      2.00000
     35     -15.2631      2.00000
     36     -14.6772      2.00000
     37     -14.5211      2.00000
     38     -13.8942      2.00000
     39     -13.8036      2.00000
     40     -13.1464      2.00000
     41     -13.1095      2.00000
     42     -12.5654      2.00000
     43     -12.5041      2.00000
     44     -12.3965      2.00000
     45     -12.3359      2.00000
     46     -12.2836      2.00000
     47     -12.2347      2.00000
     48     -12.0913      2.00000
     49     -12.0895      2.00000
     50     -12.0802      2.00000
     51     -12.0410      2.00000
     52     -12.0127      2.00000
     53     -11.9914      2.00000
     54     -11.7842      2.00000
     55     -11.7818      2.00000
     56     -11.7660      2.00000
     57     -11.6607      2.00000
     58     -11.4101      2.00000
     59     -11.3863      2.00000
     60     -11.3720      2.00000
     61     -11.2706      2.00000
     62     -11.2688      2.00000
     63     -11.1445      2.00000
     64     -11.0739      2.00000
     65     -11.0672      2.00000
     66     -11.0373      2.00000
     67     -10.8440      2.00000
     68     -10.6605      2.00000
     69     -10.6311      2.00000
     70     -10.2591      2.00000
     71     -10.2535      2.00000
     72     -10.0832      2.00000
     73     -10.0701      2.00000
     74     -10.0560      2.00000
     75     -10.0357      2.00000
     76      -9.5859      2.00000
     77      -9.4936      2.00000
     78      -9.4042      2.00000
     79      -9.3694      2.00000
     80      -9.2966      2.00000
     81      -9.2674      2.00000
     82      -8.8808      2.00000
     83      -8.6872      2.00000
     84      -8.6620      2.00000
     85      -8.6245      2.00000
     86      -8.5394      2.00000
     87      -8.5119      2.00000
     88      -8.1301      2.00000
     89      -7.9481      2.00000
     90      -7.9193      2.00000
     91      -7.8837      2.00000
     92      -7.7847      2.00000
     93      -7.7529      2.00000
     94      -7.4108      2.00000
     95      -7.3416      2.00000
     96      -7.1550      2.00000
     97      -7.1089      2.00000
     98      -7.1080      2.00000
     99      -7.0882      2.00000
    100      -6.9366      2.00000
    101      -6.6129      2.00000
    102      -6.5714      2.00000
    103      -6.1011      2.00000
    104      -6.0134      2.00000
    105      -6.0001      2.00000
    106      -5.9640      2.00000
    107      -5.8231      2.00000
    108      -5.7740      2.00000
    109      -5.6710      2.00000
    110      -5.5698      2.00000
    111      -5.5537      2.00000
    112      -5.2743      2.00000
    113      -5.2633      2.00000
    114      -5.2230      2.00000
    115      -5.1882      2.00000
    116      -5.1569      2.00000
    117      -5.1444      2.00000
    118      -5.1244      2.00000
    119      -5.1164      2.00000
    120      -5.0887      2.00000
    121      -5.0619      0.70049
    122      -4.9786      0.00000
    123      -4.6529      0.00000
    124      -4.4865      0.00000
    125      -4.2119      0.00000
    126      -4.0095      0.00000
    127      -4.0008      0.00000
    128      -3.9265      0.00000
    129      -3.9091      0.00000
    130      -3.7265      0.00000
    131      -3.7085      0.00000
    132      -3.6927      0.00000
    133      -3.5914      0.00000
    134      -3.4798      0.00000
    135      -3.2998      0.00000
    136      -3.1879      0.00000
    137      -3.0803      0.00000
    138      -2.9971      0.00000
    139      -2.9497      0.00000
    140      -2.8406      0.00000
    141      -2.8192      0.00000
    142      -2.7658      0.00000
    143      -2.6641      0.00000
    144      -2.6019      0.00000
    145      -2.4900      0.00000
    146      -2.4789      0.00000
    147      -2.3203      0.00000
    148      -2.1732      0.00000
    149      -2.1617      0.00000
    150      -2.1285      0.00000
    151      -1.9498      0.00000
    152      -1.9189      0.00000
    153      -1.9133      0.00000
    154      -1.9090      0.00000
    155      -1.6089      0.00000
    156      -1.5094      0.00000
    157      -1.4482      0.00000
    158      -1.3973      0.00000
    159      -1.2695      0.00000
    160      -1.2620      0.00000

 k-point     2 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.1810      2.00000
      2     -26.0667      2.00000
      3     -26.0451      2.00000
      4     -25.8949      2.00000
      5     -25.4624      2.00000
      6     -25.1484      2.00000
      7     -24.6828      2.00000
      8     -24.1277      2.00000
      9     -24.0973      2.00000
     10     -23.4449      2.00000
     11     -23.3347      2.00000
     12     -22.7014      2.00000
     13     -22.5761      2.00000
     14     -21.9578      2.00000
     15     -21.8196      2.00000
     16     -21.1869      2.00000
     17     -21.1555      2.00000
     18     -20.6634      2.00000
     19     -20.0302      2.00000
     20     -19.8586      2.00000
     21     -19.6283      2.00000
     22     -19.5725      2.00000
     23     -19.4656      2.00000
     24     -19.4324      2.00000
     25     -17.9222      2.00000
     26     -17.8832      2.00000
     27     -17.8483      2.00000
     28     -17.7412      2.00000
     29     -17.3002      2.00000
     30     -17.0904      2.00000
     31     -16.4937      2.00000
     32     -16.0549      2.00000
     33     -16.0027      2.00000
     34     -15.4338      2.00000
     35     -15.2631      2.00000
     36     -14.6772      2.00000
     37     -14.5211      2.00000
     38     -13.8942      2.00000
     39     -13.8036      2.00000
     40     -13.1464      2.00000
     41     -13.1095      2.00000
     42     -12.5654      2.00000
     43     -12.5035      2.00000
     44     -12.3983      2.00000
     45     -12.3343      2.00000
     46     -12.2836      2.00000
     47     -12.2279      2.00000
     48     -12.1038      2.00000
     49     -12.1033      2.00000
     50     -12.0825      2.00000
     51     -12.0373      2.00000
     52     -11.9983      2.00000
     53     -11.9832      2.00000
     54     -11.7878      2.00000
     55     -11.7829      2.00000
     56     -11.7660      2.00000
     57     -11.6610      2.00000
     58     -11.4101      2.00000
     59     -11.3862      2.00000
     60     -11.3720      2.00000
     61     -11.2706      2.00000
     62     -11.2688      2.00000
     63     -11.1445      2.00000
     64     -11.0738      2.00000
     65     -11.0673      2.00000
     66     -11.0372      2.00000
     67     -10.8441      2.00000
     68     -10.6606      2.00000
     69     -10.6311      2.00000
     70     -10.2588      2.00000
     71     -10.2536      2.00000
     72     -10.0834      2.00000
     73     -10.0699      2.00000
     74     -10.0566      2.00000
     75     -10.0353      2.00000
     76      -9.5858      2.00000
     77      -9.4935      2.00000
     78      -9.4042      2.00000
     79      -9.3696      2.00000
     80      -9.2966      2.00000
     81      -9.2674      2.00000
     82      -8.8808      2.00000
     83      -8.6869      2.00000
     84      -8.6620      2.00000
     85      -8.6248      2.00000
     86      -8.5394      2.00000
     87      -8.5120      2.00000
     88      -8.1301      2.00000
     89      -7.9478      2.00000
     90      -7.9193      2.00000
     91      -7.8841      2.00000
     92      -7.7847      2.00000
     93      -7.7529      2.00000
     94      -7.4107      2.00000
     95      -7.3416      2.00000
     96      -7.1550      2.00000
     97      -7.1089      2.00000
     98      -7.1087      2.00000
     99      -7.0877      2.00000
    100      -6.9366      2.00000
    101      -6.6129      2.00000
    102      -6.5714      2.00000
    103      -6.1005      2.00000
    104      -6.0133      2.00000
    105      -6.0000      2.00000
    106      -5.9645      2.00000
    107      -5.8234      2.00000
    108      -5.7751      2.00000
    109      -5.6702      2.00000
    110      -5.5695      2.00000
    111      -5.5525      2.00000
    112      -5.2743      2.00000
    113      -5.2672      2.00000
    114      -5.2231      2.00000
    115      -5.1885      2.00000
    116      -5.1556      2.00000
    117      -5.1381      2.00000
    118      -5.1248      2.00000
    119      -5.1065      2.00000
    120      -5.0921      2.00000
    121      -5.0626      0.68229
    122      -4.9750      0.00000
    123      -4.6742      0.00000
    124      -4.4837      0.00000
    125      -4.2099      0.00000
    126      -4.0700      0.00000
    127      -4.0200      0.00000
    128      -3.9161      0.00000
    129      -3.8652      0.00000
    130      -3.7264      0.00000
    131      -3.7103      0.00000
    132      -3.6725      0.00000
    133      -3.5373      0.00000
    134      -3.4133      0.00000
    135      -3.2998      0.00000
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    138      -3.0914      0.00000
    139      -2.9972      0.00000
    140      -2.9741      0.00000
    141      -2.8137      0.00000
    142      -2.7252      0.00000
    143      -2.6702      0.00000
    144      -2.4790      0.00000
    145      -2.4452      0.00000
    146      -2.4008      0.00000
    147      -2.2900      0.00000
    148      -2.1922      0.00000
    149      -2.1548      0.00000
    150      -2.1127      0.00000
    151      -1.9602      0.00000
    152      -1.9200      0.00000
    153      -1.9122      0.00000
    154      -1.7980      0.00000
    155      -1.6839      0.00000
    156      -1.5076      0.00000
    157      -1.4319      0.00000
    158      -1.3890      0.00000
    159      -1.3289      0.00000
    160      -1.2620      0.00000

 k-point     3 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.1809      2.00000
      2     -26.0671      2.00000
      3     -26.0448      2.00000
      4     -25.8949      2.00000
      5     -25.4624      2.00000
      6     -25.1484      2.00000
      7     -24.6828      2.00000
      8     -24.1277      2.00000
      9     -24.0973      2.00000
     10     -23.4449      2.00000
     11     -23.3347      2.00000
     12     -22.7014      2.00000
     13     -22.5761      2.00000
     14     -21.9578      2.00000
     15     -21.8196      2.00000
     16     -21.1869      2.00000
     17     -21.1555      2.00000
     18     -20.6634      2.00000
     19     -20.0302      2.00000
     20     -19.8586      2.00000
     21     -19.6283      2.00000
     22     -19.5725      2.00000
     23     -19.4655      2.00000
     24     -19.4325      2.00000
     25     -17.9222      2.00000
     26     -17.8833      2.00000
     27     -17.8482      2.00000
     28     -17.7412      2.00000
     29     -17.3002      2.00000
     30     -17.0904      2.00000
     31     -16.4937      2.00000
     32     -16.0548      2.00000
     33     -16.0027      2.00000
     34     -15.4338      2.00000
     35     -15.2631      2.00000
     36     -14.6772      2.00000
     37     -14.5211      2.00000
     38     -13.8942      2.00000
     39     -13.8036      2.00000
     40     -13.1464      2.00000
     41     -13.1095      2.00000
     42     -12.5653      2.00000
     43     -12.5024      2.00000
     44     -12.4013      2.00000
     45     -12.3318      2.00000
     46     -12.2835      2.00000
     47     -12.2142      2.00000
     48     -12.1267      2.00000
     49     -12.1194      2.00000
     50     -12.0830      2.00000
     51     -12.0346      2.00000
     52     -11.9793      2.00000
     53     -11.9716      2.00000
     54     -11.7942      2.00000
     55     -11.7849      2.00000
     56     -11.7660      2.00000
     57     -11.6615      2.00000
     58     -11.4102      2.00000
     59     -11.3859      2.00000
     60     -11.3721      2.00000
     61     -11.2706      2.00000
     62     -11.2686      2.00000
     63     -11.1445      2.00000
     64     -11.0737      2.00000
     65     -11.0673      2.00000
     66     -11.0371      2.00000
     67     -10.8442      2.00000
     68     -10.6607      2.00000
     69     -10.6312      2.00000
     70     -10.2583      2.00000
     71     -10.2538      2.00000
     72     -10.0837      2.00000
     73     -10.0696      2.00000
     74     -10.0575      2.00000
     75     -10.0346      2.00000
     76      -9.5857      2.00000
     77      -9.4933      2.00000
     78      -9.4042      2.00000
     79      -9.3698      2.00000
     80      -9.2966      2.00000
     81      -9.2675      2.00000
     82      -8.8807      2.00000
     83      -8.6865      2.00000
     84      -8.6620      2.00000
     85      -8.6252      2.00000
     86      -8.5394      2.00000
     87      -8.5121      2.00000
     88      -8.1300      2.00000
     89      -7.9473      2.00000
     90      -7.9193      2.00000
     91      -7.8846      2.00000
     92      -7.7847      2.00000
     93      -7.7530      2.00000
     94      -7.4105      2.00000
     95      -7.3416      2.00000
     96      -7.1550      2.00000
     97      -7.1096      2.00000
     98      -7.1089      2.00000
     99      -7.0870      2.00000
    100      -6.9365      2.00000
    101      -6.6129      2.00000
    102      -6.5715      2.00000
    103      -6.0996      2.00000
    104      -6.0132      2.00000
    105      -5.9998      2.00000
    106      -5.9654      2.00000
    107      -5.8240      2.00000
    108      -5.7769      2.00000
    109      -5.6690      2.00000
    110      -5.5690      2.00000
    111      -5.5504      2.00000
    112      -5.2742      2.00000
    113      -5.2731      2.00000
    114      -5.2234      2.00000
    115      -5.1888      2.00000
    116      -5.1533      2.00000
    117      -5.1257      2.00000
    118      -5.1255      2.00000
    119      -5.1003      2.00000
    120      -5.0879      2.00000
    121      -5.0638      0.64216
    122      -4.9713      0.00000
    123      -4.7052      0.00000
    124      -4.4825      0.00000
    125      -4.2065      0.00000
    126      -4.1456      0.00000
    127      -4.0341      0.00000
    128      -3.9022      0.00000
    129      -3.7982      0.00000
    130      -3.7285      0.00000
    131      -3.7133      0.00000
    132      -3.5938      0.00000
    133      -3.4887      0.00000
    134      -3.4091      0.00000
    135      -3.2998      0.00000
    136      -3.2860      0.00000
    137      -3.1927      0.00000
    138      -3.0690      0.00000
    139      -3.0234      0.00000
    140      -2.9972      0.00000
    141      -2.8644      0.00000
    142      -2.7813      0.00000
    143      -2.6530      0.00000
    144      -2.5358      0.00000
    145      -2.4790      0.00000
    146      -2.2929      0.00000
    147      -2.1819      0.00000
    148      -2.1477      0.00000
    149      -2.1142      0.00000
    150      -1.9606      0.00000
    151      -1.9213      0.00000
    152      -1.9110      0.00000
    153      -1.8642      0.00000
    154      -1.8060      0.00000
    155      -1.6026      0.00000
    156      -1.4964      0.00000
    157      -1.4281      0.00000
    158      -1.4092      0.00000
    159      -1.3073      0.00000
    160      -1.2620      0.00000

 k-point     4 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -26.1744      2.00000
      2     -26.0665      2.00000
      3     -26.0433      2.00000
      4     -25.8941      2.00000
      5     -25.4613      2.00000
      6     -25.1472      2.00000
      7     -24.6809      2.00000
      8     -24.1261      2.00000
      9     -24.0955      2.00000
     10     -23.4433      2.00000
     11     -23.3330      2.00000
     12     -22.6998      2.00000
     13     -22.5744      2.00000
     14     -21.9562      2.00000
     15     -21.8179      2.00000
     16     -21.1851      2.00000
     17     -21.1540      2.00000
     18     -20.6619      2.00000
     19     -20.0279      2.00000
     20     -19.8557      2.00000
     21     -19.6218      2.00000
     22     -19.5764      2.00000
     23     -19.4659      2.00000
     24     -19.4333      2.00000
     25     -17.9191      2.00000
     26     -17.8780      2.00000
     27     -17.8435      2.00000
     28     -17.7379      2.00000
     29     -17.2987      2.00000
     30     -17.0881      2.00000
     31     -16.4918      2.00000
     32     -16.0535      2.00000
     33     -16.0010      2.00000
     34     -15.4326      2.00000
     35     -15.2619      2.00000
     36     -14.6761      2.00000
     37     -14.5199      2.00000
     38     -13.8931      2.00000
     39     -13.8025      2.00000
     40     -13.1455      2.00000
     41     -13.1084      2.00000
     42     -12.5643      2.00000
     43     -12.5184      2.00000
     44     -12.4188      2.00000
     45     -12.3899      2.00000
     46     -12.3235      2.00000
     47     -12.2782      2.00000
     48     -12.1615      2.00000
     49     -12.1254      2.00000
     50     -12.0820      2.00000
     51     -12.0347      2.00000
     52     -12.0077      2.00000
     53     -11.9638      2.00000
     54     -11.7937      2.00000
     55     -11.7673      2.00000
     56     -11.7640      2.00000
     57     -11.6640      2.00000
     58     -11.4089      2.00000
     59     -11.3949      2.00000
     60     -11.3889      2.00000
     61     -11.2711      2.00000
     62     -11.2693      2.00000
     63     -11.1450      2.00000
     64     -11.0764      2.00000
     65     -11.0653      2.00000
     66     -11.0526      2.00000
     67     -10.8499      2.00000
     68     -10.6726      2.00000
     69     -10.6568      2.00000
     70     -10.2646      2.00000
     71     -10.2558      2.00000
     72     -10.0993      2.00000
     73     -10.0893      2.00000
     74     -10.0636      2.00000
     75     -10.0503      2.00000
     76      -9.5894      2.00000
     77      -9.4976      2.00000
     78      -9.4123      2.00000
     79      -9.3894      2.00000
     80      -9.3022      2.00000
     81      -9.2878      2.00000
     82      -8.8843      2.00000
     83      -8.6914      2.00000
     84      -8.6696      2.00000
     85      -8.6469      2.00000
     86      -8.5456      2.00000
     87      -8.5320      2.00000
     88      -8.1336      2.00000
     89      -7.9538      2.00000
     90      -7.9277      2.00000
     91      -7.9066      2.00000
     92      -7.7903      2.00000
     93      -7.7722      2.00000
     94      -7.4156      2.00000
     95      -7.3460      2.00000
     96      -7.1681      2.00000
     97      -7.1345      2.00000
     98      -7.1134      2.00000
     99      -7.1025      2.00000
    100      -6.9373      2.00000
    101      -6.6185      2.00000
    102      -6.5881      2.00000
    103      -6.1029      2.00000
    104      -6.0639      2.00000
    105      -6.0275      2.00000
    106      -5.9656      2.00000
    107      -5.8625      2.00000
    108      -5.7841      2.00000
    109      -5.6748      2.00000
    110      -5.6164      2.00000
    111      -5.4975      2.00000
    112      -5.2841      2.00000
    113      -5.2656      2.00000
    114      -5.2181      2.00000
    115      -5.1811      2.00000
    116      -5.1478      2.00000
    117      -5.1223      2.00000
    118      -5.1183      2.00000
    119      -5.0772      2.00000
    120      -5.0683      2.06966
    121      -5.0067     -0.13974
    122      -4.9209      0.00000
    123      -4.6359      0.00000
    124      -4.4825      0.00000
    125      -4.2925      0.00000
    126      -4.1733      0.00000
    127      -4.1225      0.00000
    128      -3.9140      0.00000
    129      -3.8265      0.00000
    130      -3.6753      0.00000
    131      -3.5240      0.00000
    132      -3.4895      0.00000
    133      -3.4266      0.00000
    134      -3.3816      0.00000
    135      -3.1886      0.00000
    136      -3.1573      0.00000
    137      -3.0816      0.00000
    138      -2.7845      0.00000
    139      -2.7428      0.00000
    140      -2.6244      0.00000
    141      -2.5950      0.00000
    142      -2.5562      0.00000
    143      -2.5098      0.00000
    144      -2.4711      0.00000
    145      -2.3403      0.00000
    146      -2.2649      0.00000
    147      -2.1802      0.00000
    148      -2.1628      0.00000
    149      -2.0506      0.00000
    150      -2.0253      0.00000
    151      -1.9792      0.00000
    152      -1.9463      0.00000
    153      -1.8108      0.00000
    154      -1.7086      0.00000
    155      -1.4740      0.00000
    156      -1.4266      0.00000
    157      -1.4053      0.00000
    158      -1.3352      0.00000
    159      -1.2410      0.00000
    160      -1.2011      0.00000

 k-point     5 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -26.1744      2.00000
      2     -26.0666      2.00000
      3     -26.0432      2.00000
      4     -25.8941      2.00000
      5     -25.4613      2.00000
      6     -25.1472      2.00000
      7     -24.6809      2.00000
      8     -24.1261      2.00000
      9     -24.0955      2.00000
     10     -23.4433      2.00000
     11     -23.3330      2.00000
     12     -22.6998      2.00000
     13     -22.5744      2.00000
     14     -21.9562      2.00000
     15     -21.8179      2.00000
     16     -21.1851      2.00000
     17     -21.1540      2.00000
     18     -20.6619      2.00000
     19     -20.0279      2.00000
     20     -19.8557      2.00000
     21     -19.6218      2.00000
     22     -19.5764      2.00000
     23     -19.4659      2.00000
     24     -19.4334      2.00000
     25     -17.9191      2.00000
     26     -17.8781      2.00000
     27     -17.8434      2.00000
     28     -17.7380      2.00000
     29     -17.2987      2.00000
     30     -17.0881      2.00000
     31     -16.4918      2.00000
     32     -16.0535      2.00000
     33     -16.0010      2.00000
     34     -15.4326      2.00000
     35     -15.2619      2.00000
     36     -14.6761      2.00000
     37     -14.5200      2.00000
     38     -13.8931      2.00000
     39     -13.8026      2.00000
     40     -13.1454      2.00000
     41     -13.1085      2.00000
     42     -12.5642      2.00000
     43     -12.5181      2.00000
     44     -12.4229      2.00000
     45     -12.3880      2.00000
     46     -12.3231      2.00000
     47     -12.2732      2.00000
     48     -12.1618      2.00000
     49     -12.1286      2.00000
     50     -12.0821      2.00000
     51     -12.0362      2.00000
     52     -12.0151      2.00000
     53     -11.9534      2.00000
     54     -11.7955      2.00000
     55     -11.7665      2.00000
     56     -11.7638      2.00000
     57     -11.6644      2.00000
     58     -11.4089      2.00000
     59     -11.3950      2.00000
     60     -11.3893      2.00000
     61     -11.2712      2.00000
     62     -11.2693      2.00000
     63     -11.1450      2.00000
     64     -11.0764      2.00000
     65     -11.0654      2.00000
     66     -11.0520      2.00000
     67     -10.8498      2.00000
     68     -10.6730      2.00000
     69     -10.6569      2.00000
     70     -10.2645      2.00000
     71     -10.2559      2.00000
     72     -10.0966      2.00000
     73     -10.0875      2.00000
     74     -10.0662      2.00000
     75     -10.0520      2.00000
     76      -9.5894      2.00000
     77      -9.4977      2.00000
     78      -9.4117      2.00000
     79      -9.3884      2.00000
     80      -9.3032      2.00000
     81      -9.2884      2.00000
     82      -8.8843      2.00000
     83      -8.6914      2.00000
     84      -8.6692      2.00000
     85      -8.6459      2.00000
     86      -8.5464      2.00000
     87      -8.5325      2.00000
     88      -8.1336      2.00000
     89      -7.9537      2.00000
     90      -7.9274      2.00000
     91      -7.9058      2.00000
     92      -7.7911      2.00000
     93      -7.7725      2.00000
     94      -7.4156      2.00000
     95      -7.3461      2.00000
     96      -7.1665      2.00000
     97      -7.1331      2.00000
     98      -7.1154      2.00000
     99      -7.1035      2.00000
    100      -6.9375      2.00000
    101      -6.6186      2.00000
    102      -6.5878      2.00000
    103      -6.1028      2.00000
    104      -6.0638      2.00000
    105      -6.0276      2.00000
    106      -5.9650      2.00000
    107      -5.8635      2.00000
    108      -5.7847      2.00000
    109      -5.6733      2.00000
    110      -5.6174      2.00000
    111      -5.4964      2.00000
    112      -5.2857      2.00000
    113      -5.2654      2.00000
    114      -5.2183      2.00000
    115      -5.1807      2.00000
    116      -5.1495      2.00000
    117      -5.1255      2.00000
    118      -5.1131      2.00000
    119      -5.0805      2.00000
    120      -5.0649      2.03455
    121      -4.9923     -0.14794
    122      -4.9201      0.00000
    123      -4.6823      0.00000
    124      -4.4557      0.00000
    125      -4.2820      0.00000
    126      -4.1699      0.00000
    127      -4.1191      0.00000
    128      -3.9143      0.00000
    129      -3.8622      0.00000
    130      -3.6880      0.00000
    131      -3.5842      0.00000
    132      -3.4293      0.00000
    133      -3.4142      0.00000
    134      -3.3075      0.00000
    135      -3.1578      0.00000
    136      -3.1309      0.00000
    137      -3.0675      0.00000
    138      -2.8862      0.00000
    139      -2.7916      0.00000
    140      -2.7315      0.00000
    141      -2.6525      0.00000
    142      -2.6000      0.00000
    143      -2.5163      0.00000
    144      -2.4540      0.00000
    145      -2.2106      0.00000
    146      -2.1678      0.00000
    147      -2.1535      0.00000
    148      -2.1163      0.00000
    149      -2.0446      0.00000
    150      -2.0289      0.00000
    151      -1.9948      0.00000
    152      -1.9482      0.00000
    153      -1.8225      0.00000
    154      -1.5560      0.00000
    155      -1.4768      0.00000
    156      -1.4617      0.00000
    157      -1.4155      0.00000
    158      -1.3379      0.00000
    159      -1.2448      0.00000
    160      -1.1550      0.00000

 k-point     6 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -26.1744      2.00000
      2     -26.0668      2.00000
      3     -26.0430      2.00000
      4     -25.8941      2.00000
      5     -25.4613      2.00000
      6     -25.1472      2.00000
      7     -24.6809      2.00000
      8     -24.1261      2.00000
      9     -24.0955      2.00000
     10     -23.4433      2.00000
     11     -23.3330      2.00000
     12     -22.6998      2.00000
     13     -22.5744      2.00000
     14     -21.9562      2.00000
     15     -21.8179      2.00000
     16     -21.1851      2.00000
     17     -21.1540      2.00000
     18     -20.6619      2.00000
     19     -20.0279      2.00000
     20     -19.8557      2.00000
     21     -19.6217      2.00000
     22     -19.5764      2.00000
     23     -19.4658      2.00000
     24     -19.4334      2.00000
     25     -17.9191      2.00000
     26     -17.8783      2.00000
     27     -17.8431      2.00000
     28     -17.7380      2.00000
     29     -17.2987      2.00000
     30     -17.0881      2.00000
     31     -16.4919      2.00000
     32     -16.0535      2.00000
     33     -16.0010      2.00000
     34     -15.4326      2.00000
     35     -15.2619      2.00000
     36     -14.6761      2.00000
     37     -14.5200      2.00000
     38     -13.8931      2.00000
     39     -13.8026      2.00000
     40     -13.1454      2.00000
     41     -13.1085      2.00000
     42     -12.5642      2.00000
     43     -12.5175      2.00000
     44     -12.4285      2.00000
     45     -12.3852      2.00000
     46     -12.3251      2.00000
     47     -12.2608      2.00000
     48     -12.1651      2.00000
     49     -12.1345      2.00000
     50     -12.0823      2.00000
     51     -12.0395      2.00000
     52     -12.0198      2.00000
     53     -11.9417      2.00000
     54     -11.7981      2.00000
     55     -11.7658      2.00000
     56     -11.7631      2.00000
     57     -11.6651      2.00000
     58     -11.4090      2.00000
     59     -11.3950      2.00000
     60     -11.3901      2.00000
     61     -11.2715      2.00000
     62     -11.2693      2.00000
     63     -11.1450      2.00000
     64     -11.0763      2.00000
     65     -11.0654      2.00000
     66     -11.0510      2.00000
     67     -10.8496      2.00000
     68     -10.6736      2.00000
     69     -10.6572      2.00000
     70     -10.2642      2.00000
     71     -10.2562      2.00000
     72     -10.0915      2.00000
     73     -10.0827      2.00000
     74     -10.0730      2.00000
     75     -10.0550      2.00000
     76      -9.5894      2.00000
     77      -9.4977      2.00000
     78      -9.4107      2.00000
     79      -9.3868      2.00000
     80      -9.3048      2.00000
     81      -9.2893      2.00000
     82      -8.8844      2.00000
     83      -8.6915      2.00000
     84      -8.6686      2.00000
     85      -8.6443      2.00000
     86      -8.5479      2.00000
     87      -8.5333      2.00000
     88      -8.1336      2.00000
     89      -7.9535      2.00000
     90      -7.9269      2.00000
     91      -7.9045      2.00000
     92      -7.7924      2.00000
     93      -7.7732      2.00000
     94      -7.4156      2.00000
     95      -7.3461      2.00000
     96      -7.1636      2.00000
     97      -7.1300      2.00000
     98      -7.1194      2.00000
     99      -7.1051      2.00000
    100      -6.9377      2.00000
    101      -6.6186      2.00000
    102      -6.5873      2.00000
    103      -6.1025      2.00000
    104      -6.0636      2.00000
    105      -6.0278      2.00000
    106      -5.9639      2.00000
    107      -5.8651      2.00000
    108      -5.7856      2.00000
    109      -5.6708      2.00000
    110      -5.6190      2.00000
    111      -5.4944      2.00000
    112      -5.2883      2.00000
    113      -5.2653      2.00000
    114      -5.2188      2.00000
    115      -5.1805      2.00000
    116      -5.1507      2.00000
    117      -5.1266      2.00000
    118      -5.1119      2.00000
    119      -5.0806      2.00000
    120      -5.0624      2.00000
    121      -4.9611     -0.15602
    122      -4.9206      0.00000
    123      -4.7481      0.00000
    124      -4.4263      0.00000
    125      -4.2692      0.00000
    126      -4.1724      0.00000
    127      -4.0812      0.00000
    128      -3.9617      0.00000
    129      -3.9081      0.00000
    130      -3.6813      0.00000
    131      -3.6112      0.00000
    132      -3.4210      0.00000
    133      -3.3185      0.00000
    134      -3.1911      0.00000
    135      -3.1517      0.00000
    136      -3.1352      0.00000
    137      -3.0697      0.00000
    138      -2.9875      0.00000
    139      -2.8807      0.00000
    140      -2.7560      0.00000
    141      -2.6941      0.00000
    142      -2.6228      0.00000
    143      -2.5756      0.00000
    144      -2.4486      0.00000
    145      -2.2948      0.00000
    146      -2.1450      0.00000
    147      -2.1228      0.00000
    148      -2.0519      0.00000
    149      -2.0284      0.00000
    150      -2.0091      0.00000
    151      -1.9627      0.00000
    152      -1.7382      0.00000
    153      -1.6441      0.00000
    154      -1.5849      0.00000
    155      -1.4520      0.00000
    156      -1.4058      0.00000
    157      -1.3634      0.00000
    158      -1.3283      0.00000
    159      -1.2547      0.00000
    160      -1.1950      0.00000

 k-point     7 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -26.1632      2.00000
      2     -26.0675      2.00000
      3     -26.0396      2.00000
      4     -25.8927      2.00000
      5     -25.4596      2.00000
      6     -25.1452      2.00000
      7     -24.6778      2.00000
      8     -24.1236      2.00000
      9     -24.0926      2.00000
     10     -23.4407      2.00000
     11     -23.3304      2.00000
     12     -22.6972      2.00000
     13     -22.5717      2.00000
     14     -21.9535      2.00000
     15     -21.8151      2.00000
     16     -21.1823      2.00000
     17     -21.1515      2.00000
     18     -20.6596      2.00000
     19     -20.0243      2.00000
     20     -19.8511      2.00000
     21     -19.6058      2.00000
     22     -19.5881      2.00000
     23     -19.4665      2.00000
     24     -19.4349      2.00000
     25     -17.9141      2.00000
     26     -17.8696      2.00000
     27     -17.8358      2.00000
     28     -17.7326      2.00000
     29     -17.2965      2.00000
     30     -17.0838      2.00000
     31     -16.4891      2.00000
     32     -16.0514      2.00000
     33     -15.9983      2.00000
     34     -15.4305      2.00000
     35     -15.2601      2.00000
     36     -14.6743      2.00000
     37     -14.5182      2.00000
     38     -13.8912      2.00000
     39     -13.8010      2.00000
     40     -13.1437      2.00000
     41     -13.1069      2.00000
     42     -12.5623      2.00000
     43     -12.5498      2.00000
     44     -12.4582      2.00000
     45     -12.4502      2.00000
     46     -12.4229      2.00000
     47     -12.2980      2.00000
     48     -12.2359      2.00000
     49     -12.1869      2.00000
     50     -12.0817      2.00000
     51     -12.0405      2.00000
     52     -12.0218      2.00000
     53     -11.9336      2.00000
     54     -11.7949      2.00000
     55     -11.7634      2.00000
     56     -11.7611      2.00000
     57     -11.6717      2.00000
     58     -11.4263      2.00000
     59     -11.4075      2.00000
     60     -11.4022      2.00000
     61     -11.2755      2.00000
     62     -11.2676      2.00000
     63     -11.1470      2.00000
     64     -11.0813      2.00000
     65     -11.0765      2.00000
     66     -11.0607      2.00000
     67     -10.8591      2.00000
     68     -10.6982      2.00000
     69     -10.6899      2.00000
     70     -10.2736      2.00000
     71     -10.2602      2.00000
     72     -10.1316      2.00000
     73     -10.1107      2.00000
     74     -10.0862      2.00000
     75     -10.0654      2.00000
     76      -9.5950      2.00000
     77      -9.5042      2.00000
     78      -9.4259      2.00000
     79      -9.4188      2.00000
     80      -9.3213      2.00000
     81      -9.3130      2.00000
     82      -8.8898      2.00000
     83      -8.6973      2.00000
     84      -8.6840      2.00000
     85      -8.6799      2.00000
     86      -8.5647      2.00000
     87      -8.5570      2.00000
     88      -8.1393      2.00000
     89      -7.9602      2.00000
     90      -7.9459      2.00000
     91      -7.9396      2.00000
     92      -7.8034      2.00000
     93      -7.8004      2.00000
     94      -7.4233      2.00000
     95      -7.3546      2.00000
     96      -7.1943      2.00000
     97      -7.1605      2.00000
     98      -7.1315      2.00000
     99      -7.1232      2.00000
    100      -6.9406      2.00000
    101      -6.6282      2.00000
    102      -6.6154      2.00000
    103      -6.1517      2.00000
    104      -6.0911      2.00000
    105      -6.0642      2.00000
    106      -6.0114      2.00000
    107      -5.8685      2.00000
    108      -5.8023      2.00000
    109      -5.7208      2.00000
    110      -5.5948      2.00000
    111      -5.4608      2.00000
    112      -5.3052      2.00000
    113      -5.2908      2.00000
    114      -5.2110      2.00000
    115      -5.1631      2.00000
    116      -5.1368      2.00000
    117      -5.1241      2.00000
    118      -5.0855      2.00000
    119      -5.0724      2.00000
    120      -5.0557      1.02663
    121      -5.0535      0.00000
    122      -4.7456      0.00000
    123      -4.6469      0.00000
    124      -4.6011      0.00000
    125      -4.2447      0.00000
    126      -4.1773      0.00000
    127      -4.1211      0.00000
    128      -3.8212      0.00000
    129      -3.6643      0.00000
    130      -3.5446      0.00000
    131      -3.4753      0.00000
    132      -3.2800      0.00000
    133      -3.0993      0.00000
    134      -3.0616      0.00000
    135      -2.9856      0.00000
    136      -2.7615      0.00000
    137      -2.6711      0.00000
    138      -2.6449      0.00000
    139      -2.4690      0.00000
    140      -2.3915      0.00000
    141      -2.3459      0.00000
    142      -2.2568      0.00000
    143      -2.2085      0.00000
    144      -2.1915      0.00000
    145      -1.9937      0.00000
    146      -1.9783      0.00000
    147      -1.9393      0.00000
    148      -1.8302      0.00000
    149      -1.7866      0.00000
    150      -1.6960      0.00000
    151      -1.6527      0.00000
    152      -1.5983      0.00000
    153      -1.5525      0.00000
    154      -1.4731      0.00000
    155      -1.3757      0.00000
    156      -1.3107      0.00000
    157      -1.3038      0.00000
    158      -1.2788      0.00000
    159      -1.2570      0.00000
    160      -1.1313      0.00000

 k-point     8 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -26.1631      2.00000
      2     -26.0675      2.00000
      3     -26.0396      2.00000
      4     -25.8927      2.00000
      5     -25.4596      2.00000
      6     -25.1452      2.00000
      7     -24.6778      2.00000
      8     -24.1236      2.00000
      9     -24.0926      2.00000
     10     -23.4407      2.00000
     11     -23.3304      2.00000
     12     -22.6972      2.00000
     13     -22.5717      2.00000
     14     -21.9535      2.00000
     15     -21.8151      2.00000
     16     -21.1823      2.00000
     17     -21.1515      2.00000
     18     -20.6596      2.00000
     19     -20.0243      2.00000
     20     -19.8511      2.00000
     21     -19.6058      2.00000
     22     -19.5881      2.00000
     23     -19.4665      2.00000
     24     -19.4349      2.00000
     25     -17.9141      2.00000
     26     -17.8698      2.00000
     27     -17.8354      2.00000
     28     -17.7327      2.00000
     29     -17.2965      2.00000
     30     -17.0838      2.00000
     31     -16.4891      2.00000
     32     -16.0514      2.00000
     33     -15.9983      2.00000
     34     -15.4305      2.00000
     35     -15.2601      2.00000
     36     -14.6743      2.00000
     37     -14.5182      2.00000
     38     -13.8911      2.00000
     39     -13.8010      2.00000
     40     -13.1436      2.00000
     41     -13.1070      2.00000
     42     -12.5623      2.00000
     43     -12.5512      2.00000
     44     -12.4649      2.00000
     45     -12.4515      2.00000
     46     -12.4217      2.00000
     47     -12.2965      2.00000
     48     -12.2235      2.00000
     49     -12.1759      2.00000
     50     -12.0817      2.00000
     51     -12.0421      2.00000
     52     -12.0291      2.00000
     53     -11.9504      2.00000
     54     -11.7973      2.00000
     55     -11.7619      2.00000
     56     -11.7501      2.00000
     57     -11.6720      2.00000
     58     -11.4274      2.00000
     59     -11.4075      2.00000
     60     -11.4028      2.00000
     61     -11.2759      2.00000
     62     -11.2676      2.00000
     63     -11.1470      2.00000
     64     -11.0793      2.00000
     65     -11.0769      2.00000
     66     -11.0606      2.00000
     67     -10.8590      2.00000
     68     -10.6980      2.00000
     69     -10.6911      2.00000
     70     -10.2735      2.00000
     71     -10.2607      2.00000
     72     -10.1255      2.00000
     73     -10.1086      2.00000
     74     -10.0880      2.00000
     75     -10.0713      2.00000
     76      -9.5951      2.00000
     77      -9.5044      2.00000
     78      -9.4245      2.00000
     79      -9.4167      2.00000
     80      -9.3227      2.00000
     81      -9.3146      2.00000
     82      -8.8900      2.00000
     83      -8.6983      2.00000
     84      -8.6819      2.00000
     85      -8.6783      2.00000
     86      -8.5656      2.00000
     87      -8.5586      2.00000
     88      -8.1395      2.00000
     89      -7.9608      2.00000
     90      -7.9437      2.00000
     91      -7.9388      2.00000
     92      -7.8038      2.00000
     93      -7.8022      2.00000
     94      -7.4234      2.00000
     95      -7.3549      2.00000
     96      -7.1898      2.00000
     97      -7.1591      2.00000
     98      -7.1355      2.00000
     99      -7.1246      2.00000
    100      -6.9413      2.00000
    101      -6.6282      2.00000
    102      -6.6142      2.00000
    103      -6.1523      2.00000
    104      -6.0914      2.00000
    105      -6.0657      2.00000
    106      -6.0093      2.00000
    107      -5.8675      2.00000
    108      -5.8012      2.00000
    109      -5.7220      2.00000
    110      -5.5969      2.00000
    111      -5.4598      2.00000
    112      -5.3063      2.00000
    113      -5.2898      2.00000
    114      -5.2114      2.00000
    115      -5.1613      2.00000
    116      -5.1402      2.00000
    117      -5.1249      2.00000
    118      -5.0921      2.00000
    119      -5.0656      2.00000
    120      -5.0559      1.95379
    121      -5.0530      0.00000
    122      -4.7568      0.00000
    123      -4.6579      0.00000
    124      -4.5576      0.00000
    125      -4.2659      0.00000
    126      -4.1781      0.00000
    127      -4.1355      0.00000
    128      -3.7913      0.00000
    129      -3.6644      0.00000
    130      -3.5398      0.00000
    131      -3.4811      0.00000
    132      -3.2782      0.00000
    133      -3.1757      0.00000
    134      -3.0829      0.00000
    135      -2.8894      0.00000
    136      -2.7616      0.00000
    137      -2.6571      0.00000
    138      -2.6199      0.00000
    139      -2.4721      0.00000
    140      -2.3981      0.00000
    141      -2.3165      0.00000
    142      -2.2584      0.00000
    143      -2.2022      0.00000
    144      -2.1784      0.00000
    145      -2.1036      0.00000
    146      -2.0049      0.00000
    147      -1.9712      0.00000
    148      -1.9422      0.00000
    149      -1.8389      0.00000
    150      -1.6855      0.00000
    151      -1.6139      0.00000
    152      -1.5467      0.00000
    153      -1.4668      0.00000
    154      -1.4220      0.00000
    155      -1.3634      0.00000
    156      -1.3091      0.00000
    157      -1.2826      0.00000
    158      -1.2618      0.00000
    159      -1.2380      0.00000
    160      -1.1198      0.00000

 k-point     9 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -26.1631      2.00000
      2     -26.0676      2.00000
      3     -26.0396      2.00000
      4     -25.8927      2.00000
      5     -25.4596      2.00000
      6     -25.1452      2.00000
      7     -24.6778      2.00000
      8     -24.1236      2.00000
      9     -24.0926      2.00000
     10     -23.4407      2.00000
     11     -23.3304      2.00000
     12     -22.6972      2.00000
     13     -22.5717      2.00000
     14     -21.9535      2.00000
     15     -21.8151      2.00000
     16     -21.1823      2.00000
     17     -21.1515      2.00000
     18     -20.6596      2.00000
     19     -20.0243      2.00000
     20     -19.8511      2.00000
     21     -19.6058      2.00000
     22     -19.5881      2.00000
     23     -19.4665      2.00000
     24     -19.4349      2.00000
     25     -17.9141      2.00000
     26     -17.8703      2.00000
     27     -17.8348      2.00000
     28     -17.7328      2.00000
     29     -17.2965      2.00000
     30     -17.0838      2.00000
     31     -16.4891      2.00000
     32     -16.0514      2.00000
     33     -15.9983      2.00000
     34     -15.4304      2.00000
     35     -15.2601      2.00000
     36     -14.6742      2.00000
     37     -14.5182      2.00000
     38     -13.8911      2.00000
     39     -13.8011      2.00000
     40     -13.1436      2.00000
     41     -13.1070      2.00000
     42     -12.5623      2.00000
     43     -12.5536      2.00000
     44     -12.4732      2.00000
     45     -12.4538      2.00000
     46     -12.4210      2.00000
     47     -12.2950      2.00000
     48     -12.2001      2.00000
     49     -12.1551      2.00000
     50     -12.0816      2.00000
     51     -12.0508      2.00000
     52     -12.0405      2.00000
     53     -11.9759      2.00000
     54     -11.7989      2.00000
     55     -11.7618      2.00000
     56     -11.7342      2.00000
     57     -11.6726      2.00000
     58     -11.4291      2.00000
     59     -11.4075      2.00000
     60     -11.4039      2.00000
     61     -11.2765      2.00000
     62     -11.2676      2.00000
     63     -11.1471      2.00000
     64     -11.0782      2.00000
     65     -11.0754      2.00000
     66     -11.0606      2.00000
     67     -10.8589      2.00000
     68     -10.6978      2.00000
     69     -10.6929      2.00000
     70     -10.2733      2.00000
     71     -10.2615      2.00000
     72     -10.1106      2.00000
     73     -10.1039      2.00000
     74     -10.0926      2.00000
     75     -10.0857      2.00000
     76      -9.5953      2.00000
     77      -9.5049      2.00000
     78      -9.4222      2.00000
     79      -9.4133      2.00000
     80      -9.3249      2.00000
     81      -9.3174      2.00000
     82      -8.8902      2.00000
     83      -8.6995      2.00000
     84      -8.6793      2.00000
     85      -8.6753      2.00000
     86      -8.5673      2.00000
     87      -8.5611      2.00000
     88      -8.1398      2.00000
     89      -7.9615      2.00000
     90      -7.9407      2.00000
     91      -7.9372      2.00000
     92      -7.8052      2.00000
     93      -7.8044      2.00000
     94      -7.4236      2.00000
     95      -7.3554      2.00000
     96      -7.1801      2.00000
     97      -7.1567      2.00000
     98      -7.1442      2.00000
     99      -7.1268      2.00000
    100      -6.9423      2.00000
    101      -6.6283      2.00000
    102      -6.6123      2.00000
    103      -6.1532      2.00000
    104      -6.0920      2.00000
    105      -6.0680      2.00000
    106      -6.0060      2.00000
    107      -5.8659      2.00000
    108      -5.7994      2.00000
    109      -5.7238      2.00000
    110      -5.6004      2.00000
    111      -5.4583      2.00000
    112      -5.3077      2.00000
    113      -5.2883      2.00000
    114      -5.2120      2.00000
    115      -5.1587      2.00000
    116      -5.1447      2.00000
    117      -5.1254      2.00000
    118      -5.1002      2.00000
    119      -5.0597      2.00000
    120      -5.0571      2.00000
    121      -5.0501      0.00000
    122      -4.7744      0.00000
    123      -4.6536      0.00000
    124      -4.5041      0.00000
    125      -4.2935      0.00000
    126      -4.2164      0.00000
    127      -4.1278      0.00000
    128      -3.7544      0.00000
    129      -3.6512      0.00000
    130      -3.5497      0.00000
    131      -3.4640      0.00000
    132      -3.2997      0.00000
    133      -3.2666      0.00000
    134      -3.0647      0.00000
    135      -2.8096      0.00000
    136      -2.7679      0.00000
    137      -2.6370      0.00000
    138      -2.5316      0.00000
    139      -2.4733      0.00000
    140      -2.3814      0.00000
    141      -2.3504      0.00000
    142      -2.2759      0.00000
    143      -2.2370      0.00000
    144      -2.1985      0.00000
    145      -2.1422      0.00000
    146      -2.0866      0.00000
    147      -2.0269      0.00000
    148      -1.9874      0.00000
    149      -1.8252      0.00000
    150      -1.6905      0.00000
    151      -1.6218      0.00000
    152      -1.5409      0.00000
    153      -1.4764      0.00000
    154      -1.4189      0.00000
    155      -1.3430      0.00000
    156      -1.2956      0.00000
    157      -1.2659      0.00000
    158      -1.1751      0.00000
    159      -1.1142      0.00000
    160      -1.0146      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 10.536  14.018  -0.000  -0.002   0.001   0.000   0.010  -0.005
 14.018  18.650  -0.000  -0.002   0.001   0.000   0.013  -0.006
 -0.000  -0.000  -4.606   0.000  -0.000   9.008  -0.000   0.000
 -0.002  -0.002   0.000  -4.636   0.011  -0.000   9.055  -0.017
  0.001   0.001  -0.000   0.011  -4.609   0.000  -0.017   9.013
  0.000   0.000   9.008  -0.000   0.000 -19.768   0.000  -0.000
  0.010   0.013  -0.000   9.055  -0.017   0.000 -19.841   0.025
 -0.005  -0.006   0.000  -0.017   9.013  -0.000   0.025 -19.776
 total augmentation occupancy for first ion, spin component:            1
  8.662  -3.904   0.000  -1.111   0.409   0.000  -0.208   0.075
 -3.904   1.880   0.000   0.678  -0.254   0.000   0.126  -0.045
  0.000   0.000   1.224   0.000   0.000   0.074   0.000   0.000
 -1.111   0.678   0.000   2.191  -0.342   0.000   0.229  -0.054
  0.409  -0.254   0.000  -0.342   1.351   0.000  -0.054   0.093
  0.000   0.000   0.074   0.000   0.000   0.005   0.000   0.000
 -0.208   0.126   0.000   0.229  -0.054   0.000   0.027  -0.008
  0.075  -0.045   0.000  -0.054   0.093   0.000  -0.008   0.007


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.9220: real time      0.9319
    FORLOC:  cpu time      0.1381: real time      0.1391
    FORNL :  cpu time     15.7920: real time     15.8955
    STRESS:  cpu time     14.7768: real time     14.8987
    FORCOR:  cpu time      0.3918: real time      0.3944
    FORHAR:  cpu time      0.2016: real time      0.2033
    MIXING:  cpu time      0.0309: real time      0.0312
    OFIELD:  cpu time      0.0003: real time      0.0011

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7875
 VDW_A1       =    0.4289
 VDW_A2       =    4.4407
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)   -4.28566

 E6    (eV) :    -3.1940
 E8    (eV) :    -1.0916
 % E8        : 25.47
    FORVDW:  cpu time      0.2685: real time      0.2704

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    72.24399    72.24399    72.24399
  Ewald  213026.94301212891.49589************     0.00000    -0.00000 -2295.53891
  Hartree216425.62080216766.05954************     0.00000    -0.00000  -676.06580
  E(xc)    -934.09756  -937.40805  -907.19752    -0.00000     0.00000   -10.87097
  Local  ************************424904.15458    -0.00000     0.00000  2712.09583
  n-local  -344.54355  -331.08701  -446.37497    -0.67293    -0.11097    40.90657
  augment    12.86976    13.02354    12.68222     0.00000    -0.00000     0.05287
  Kinetic  4113.86114  4195.97544  3553.23512     2.86909     0.58087   224.66764
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -5.42042    -5.41062    -4.31587     0.00000    -0.00000    -0.21061
  -------------------------------------------------------------------------------------
  Total       0.28437    -0.63848    11.56368     0.00000     0.00000    -4.96338
  in kB       0.12835    -0.28818     5.21928     0.00000     0.00000    -2.24023
  external pressure =        1.69 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      900.00
  volume of cell :     3549.73
      direct lattice vectors                 reciprocal lattice vectors
    12.781819049  0.000000000  0.000000000     0.078236126 -0.000000000  0.027555662
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001 -0.000000000
   -20.564098051  0.000000000 58.385653811     0.000000000  0.000000000  0.017127495

  length of vectors
    12.781819049  4.756604528 61.901265735     0.082947006  0.210234001  0.017127495


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.167E+02 0.321E-13 -.896E+03   -.184E+02 -.281E-15 0.900E+03   0.153E+01 0.000E+00 -.331E+01   -.287E-01 -.212E-13 -.377E+00
   0.554E+02 -.442E-13 -.526E+03   -.571E+02 -.195E-14 0.532E+03   0.177E+01 0.000E+00 -.491E+01   0.112E-02 0.300E-13 -.586E+00
   0.693E+02 -.225E-11 -.854E+03   -.706E+02 -.381E-14 0.859E+03   0.134E+01 0.000E+00 -.377E+01   0.262E-01 -.292E-13 -.529E+00
   0.523E+02 -.101E-13 0.164E+03   -.540E+02 -.414E-14 -.158E+03   0.179E+01 0.000E+00 -.483E+01   0.601E-02 0.168E-13 -.551E+00
   0.380E+02 -.334E-13 0.159E+03   -.397E+02 -.264E-14 -.153E+03   0.177E+01 0.000E+00 -.482E+01   -.431E-02 0.123E-13 -.546E+00
   0.318E+02 0.956E-13 0.489E+03   -.335E+02 -.205E-14 -.483E+03   0.176E+01 0.000E+00 -.485E+01   -.772E-02 0.200E-14 -.556E+00
   0.498E+02 -.236E-14 -.185E+03   -.514E+02 0.925E-15 0.191E+03   0.174E+01 0.000E+00 -.473E+01   -.544E-02 0.309E-13 -.559E+00
   0.536E+02 -.330E-12 0.324E+03   -.554E+02 0.108E-14 -.318E+03   0.187E+01 0.000E+00 -.504E+01   -.687E-03 -.589E-13 -.557E+00
   0.869E+02 0.122E-12 0.657E+03   -.888E+02 -.225E-14 -.649E+03   0.149E+01 0.000E+00 -.536E+01   0.126E+00 0.270E-13 -.513E+00
   0.462E+02 -.123E-12 -.135E+02   -.479E+02 -.180E-14 0.192E+02   0.178E+01 0.000E+00 -.486E+01   0.126E-02 0.479E-13 -.558E+00
   0.332E+02 0.733E-14 0.346E+03   -.349E+02 0.234E-14 -.340E+03   0.166E+01 0.000E+00 -.419E+01   -.285E-02 0.253E-13 -.524E+00
   0.610E+02 -.254E-11 0.526E+03   -.625E+02 -.691E-15 -.521E+03   0.147E+01 0.000E+00 -.472E+01   0.589E-01 -.394E-13 -.515E+00
   0.445E+02 -.480E-12 -.352E+03   -.462E+02 -.260E-14 0.358E+03   0.177E+01 0.000E+00 -.485E+01   0.162E-01 0.380E-14 -.557E+00
   0.344E+02 0.288E-12 -.684E+03   -.363E+02 0.100E-14 0.690E+03   0.191E+01 0.000E+00 -.517E+01   0.659E-01 0.191E-13 -.539E+00
   0.436E+02 -.148E-12 0.761E+03   -.461E+02 0.494E-15 -.753E+03   0.179E+01 0.000E+00 -.523E+01   0.687E-01 0.179E-13 -.408E+00
   0.330E+02 0.115E-11 -.532E+03   -.347E+02 -.452E-14 0.538E+03   0.182E+01 0.000E+00 -.481E+01   0.799E-02 0.159E-13 -.511E+00
   0.400E+02 0.301E-13 -.183E+03   -.417E+02 0.612E-15 0.188E+03   0.177E+01 0.000E+00 -.477E+01   0.542E-02 -.194E-13 -.541E+00
   0.454E+02 0.342E-12 -.362E+03   -.470E+02 -.126E-14 0.367E+03   0.174E+01 0.000E+00 -.466E+01   -.173E-01 -.599E-14 -.540E+00
   0.933E+02 -.582E-13 -.101E+04   -.945E+02 0.467E-16 0.101E+04   0.985E+00 0.000E+00 -.301E+01   -.137E+00 -.865E-14 -.243E+00
   0.571E+02 0.105E-12 -.107E+04   -.588E+02 -.125E-14 0.108E+04   0.961E+00 0.000E+00 -.268E+01   0.689E-01 -.321E-14 -.495E-01
   0.434E+02 0.238E-11 -.874E+01   -.451E+02 -.176E-14 0.143E+02   0.174E+01 0.000E+00 -.469E+01   -.612E-03 -.251E-14 -.542E+00
   0.587E+01 -.180E-12 0.664E+03   -.813E+01 -.407E-14 -.657E+03   0.181E+01 0.000E+00 -.478E+01   -.145E-01 0.524E-14 -.452E+00
   0.627E+02 0.257E-12 -.726E+03   -.638E+02 0.241E-14 0.730E+03   0.118E+01 0.000E+00 -.327E+01   -.796E-01 0.678E-14 -.526E+00
   -.585E+01 0.280E-11 -.999E+03   0.369E+01 0.188E-14 0.100E+04   0.173E+01 0.000E+00 -.362E+01   0.155E+00 -.263E-14 -.284E+00
   0.124E+02 0.137E-12 -.794E+02   -.142E+02 -.284E-16 0.846E+02   0.200E+01 0.000E+00 -.562E+01   -.309E-02 0.434E-14 -.140E+00
   0.106E+02 -.896E-14 -.124E+03   -.124E+02 -.226E-15 0.130E+03   0.200E+01 0.000E+00 -.561E+01   -.629E-02 -.789E-15 -.132E+00
   0.114E+02 -.926E-13 -.120E+03   -.132E+02 0.302E-15 0.125E+03   0.200E+01 0.000E+00 -.562E+01   0.612E-02 -.249E-14 -.141E+00
   0.103E+02 0.503E-12 -.355E+02   -.121E+02 0.347E-15 0.408E+02   0.200E+01 0.000E+00 -.561E+01   -.579E-03 0.145E-14 -.135E+00
   0.956E+01 -.896E-14 -.781E+02   -.114E+02 0.453E-15 0.834E+02   0.200E+01 0.000E+00 -.562E+01   0.306E-02 -.710E-14 -.135E+00
   0.116E+02 0.448E-14 -.356E+02   -.134E+02 0.366E-15 0.409E+02   0.200E+01 0.000E+00 -.562E+01   0.748E-03 0.817E-14 -.140E+00
   0.198E+02 -.239E-13 -.224E+03   -.215E+02 -.106E-15 0.229E+03   0.196E+01 0.000E+00 -.556E+01   -.295E-01 0.284E-14 -.113E+00
   0.121E+02 -.299E-14 0.795E+01   -.139E+02 -.182E-15 -.268E+01   0.200E+01 0.000E+00 -.562E+01   0.660E-04 0.764E-15 -.138E+00
   0.957E+01 -.133E-13 0.907E+02   -.114E+02 -.147E-15 -.854E+02   0.199E+01 0.000E+00 -.562E+01   -.157E-02 0.766E-14 -.140E+00
   0.994E+01 0.125E-12 0.730E+01   -.118E+02 -.129E-15 -.200E+01   0.200E+01 0.000E+00 -.562E+01   0.376E-04 0.768E-14 -.137E+00
   0.298E+01 0.598E-14 -.258E+03   -.472E+01 -.359E-15 0.263E+03   0.200E+01 0.000E+00 -.556E+01   -.156E-02 -.154E-14 -.700E-01
   0.128E+02 -.103E-12 0.167E+03   -.147E+02 -.375E-16 -.161E+03   0.202E+01 0.000E+00 -.568E+01   0.125E-01 0.320E-14 -.137E+00
   0.601E+01 -.484E-12 -.165E+03   -.790E+01 0.764E-15 0.170E+03   0.201E+01 0.000E+00 -.562E+01   0.660E-02 0.255E-14 -.123E+00
   0.153E+02 0.239E-13 -.164E+03   -.171E+02 0.481E-15 0.169E+03   0.199E+01 0.000E+00 -.563E+01   0.433E-03 0.670E-14 -.154E+00
   0.237E+02 0.167E-12 -.251E+03   -.255E+02 -.106E-16 0.256E+03   0.195E+01 0.000E+00 -.555E+01   -.226E-02 -.216E-14 -.993E-01
   0.127E+02 -.149E-12 0.495E+02   -.146E+02 0.310E-15 -.442E+02   0.201E+01 0.000E+00 -.563E+01   0.261E-03 -.838E-14 -.140E+00
   0.184E+02 -.453E-13 0.135E+03   -.204E+02 -.440E-15 -.130E+03   0.202E+01 0.000E+00 -.565E+01   0.215E-01 0.135E-13 -.148E+00
   0.738E+00 0.370E-12 -.276E+03   -.258E+01 0.219E-15 0.281E+03   0.201E+01 0.000E+00 -.556E+01   0.466E-01 0.326E-14 -.348E-01
   0.904E+01 -.683E-13 0.520E+02   -.108E+02 0.103E-15 -.468E+02   0.199E+01 0.000E+00 -.559E+01   -.277E-03 0.761E-14 -.135E+00
   0.126E+02 0.104E-11 0.976E+02   -.145E+02 0.682E-15 -.923E+02   0.200E+01 0.000E+00 -.561E+01   0.825E-02 -.179E-14 -.137E+00
   0.195E+02 -.598E-14 -.282E+03   -.212E+02 0.616E-15 0.287E+03   0.195E+01 0.000E+00 -.553E+01   0.218E-03 0.126E-14 0.535E-01
   0.426E+01 -.557E-12 0.136E+03   -.608E+01 -.515E-15 -.130E+03   0.200E+01 0.000E+00 -.566E+01   0.113E-03 0.126E-14 -.139E+00
   0.263E+02 0.000E+00 -.274E+03   -.280E+02 0.274E-15 0.279E+03   0.195E+01 0.000E+00 -.555E+01   -.442E-01 -.532E-15 -.662E-02
   0.819E+01 0.299E-14 -.200E+03   -.101E+02 0.365E-15 0.206E+03   0.201E+01 0.000E+00 -.563E+01   0.277E-01 0.746E-14 -.141E+00
   -.325E+02 -.372E-12 -.604E+03   0.456E+02 0.201E-15 0.568E+03   -.130E+02 0.000E+00 0.373E+02   0.473E-01 -.508E-13 -.723E+00
   -.634E+02 0.941E-13 -.651E+03   0.765E+02 -.295E-15 0.614E+03   -.127E+02 0.000E+00 0.377E+02   -.441E-01 -.333E-13 -.573E+00
   -.328E+02 -.211E-12 -.423E+03   0.461E+02 -.107E-14 0.386E+03   -.131E+02 0.000E+00 0.378E+02   -.547E-01 -.456E-14 -.698E+00
   -.347E+00 -.731E-13 -.827E+03   0.139E+02 -.326E-15 0.790E+03   -.129E+02 0.000E+00 0.366E+02   -.743E-01 -.206E-14 -.610E+00
   -.547E+02 -.604E-11 -.197E+03   0.677E+02 -.323E-14 0.161E+03   -.127E+02 0.000E+00 0.374E+02   -.133E-03 0.253E-13 -.658E+00
   -.464E+02 0.107E-11 0.460E+03   0.594E+02 -.358E-14 -.497E+03   -.128E+02 0.000E+00 0.375E+02   0.447E-02 0.597E-14 -.677E+00
   -.483E+02 0.510E-13 0.238E+02   0.613E+02 -.994E-15 -.601E+02   -.128E+02 0.000E+00 0.372E+02   0.115E-01 0.314E-13 -.691E+00
   0.139E+02 0.451E-13 0.125E+04   -.170E+01 -.299E-14 -.129E+04   -.115E+02 0.000E+00 0.389E+02   0.116E+00 -.292E-13 -.264E-01
   -.642E+02 -.958E-13 0.133E+04   0.794E+02 -.575E-15 -.137E+04   -.140E+02 0.000E+00 0.402E+02   -.148E+00 0.141E-13 0.334E+00
   -.818E+02 -.122E-12 0.108E+04   0.953E+02 -.426E-14 -.111E+04   -.131E+02 0.000E+00 0.374E+02   -.452E-01 -.414E-13 -.570E+00
   -.107E+03 -.132E-11 0.125E+04   0.123E+03 0.102E-14 -.129E+04   -.144E+02 0.000E+00 0.398E+02   -.163E+00 -.107E-14 -.157E-01
   -.708E+02 -.253E-13 0.920E+03   0.848E+02 0.335E-14 -.959E+03   -.137E+02 0.000E+00 0.385E+02   -.273E-01 -.859E-14 -.576E+00
   -.113E+02 0.311E-11 0.113E+04   0.236E+02 -.547E-15 -.116E+04   -.118E+02 0.000E+00 0.383E+02   0.134E+00 -.104E-12 -.375E+00
   -.300E+02 0.239E-12 0.672E+03   0.429E+02 0.358E-14 -.708E+03   -.126E+02 0.000E+00 0.371E+02   0.195E-01 0.503E-13 -.687E+00
   -.334E+02 0.364E-13 0.861E+03   0.463E+02 0.450E-14 -.896E+03   -.127E+02 0.000E+00 0.368E+02   -.663E-02 -.730E-13 -.680E+00
   -.463E+02 -.330E-13 0.447E+03   0.594E+02 0.115E-14 -.483E+03   -.128E+02 0.000E+00 0.372E+02   -.186E-02 0.627E-13 -.697E+00
   -.608E+02 0.485E-13 0.665E+03   0.739E+02 0.569E-14 -.701E+03   -.129E+02 0.000E+00 0.371E+02   -.112E-01 -.190E-13 -.678E+00
   -.525E+02 -.171E-12 0.239E+03   0.656E+02 0.516E-14 -.275E+03   -.129E+02 0.000E+00 0.374E+02   0.159E-02 -.205E-14 -.678E+00
   -.483E+02 0.109E-12 -.954E+03   0.613E+02 0.193E-14 0.917E+03   -.122E+02 0.000E+00 0.359E+02   0.164E+00 -.103E-14 -.464E+00
   -.441E+02 0.850E-13 0.188E+02   0.572E+02 0.615E-14 -.552E+02   -.128E+02 0.000E+00 0.374E+02   -.122E-01 -.363E-13 -.683E+00
   -.401E+02 0.382E-12 0.236E+03   0.532E+02 0.236E-14 -.272E+03   -.128E+02 0.000E+00 0.373E+02   -.163E-02 0.226E-13 -.698E+00
   -.386E+02 -.698E-13 -.191E+03   0.517E+02 0.120E-14 0.155E+03   -.129E+02 0.000E+00 0.372E+02   0.379E-02 0.124E-13 -.715E+00
   -.570E+02 -.185E-13 -.399E+03   0.700E+02 0.570E-14 0.363E+03   -.127E+02 0.000E+00 0.371E+02   0.467E-01 -.135E-13 -.670E+00
   -.973E+02 0.368E-12 -.818E+03   0.110E+03 0.103E-14 0.781E+03   -.121E+02 0.000E+00 0.372E+02   0.127E+00 -.194E-13 -.502E+00
 -----------------------------------------------------------------------------------------------
   0.233E+03 -.683E-12 -.629E+03   0.227E-12 0.397E-14 0.909E-12   -.221E+03 0.000E+00 0.661E+03   0.439E+00 -.897E-13 -.273E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
    -12.68675      0.00000     36.02025        -0.334764      0.000000      0.785333
     -7.48572      0.00000     33.35021        -0.060596      0.000000      0.258122
     -6.29584      2.37830     36.02025        -0.098934      0.000000      0.446020
     -9.86549      0.00000     28.01013        -0.069851      0.000000      0.243377
     -3.47458      2.37830     28.01013        -0.062013      0.000000      0.251741
     -4.66446      0.00000     25.34008        -0.127413      0.000000      0.453403
     -8.67561      2.37830     30.68017        -0.073948      0.000000      0.274222
     -7.26498      2.37830     26.67511        -0.055005      0.000000      0.204770
     -8.45486      0.00000     24.00506        -0.414318      0.000000      1.266386
     -6.07509      0.00000     29.34515        -0.066117      0.000000      0.255632
     -0.87407      0.00000     26.67511        -0.185432      0.000000      0.555051
      1.72645      2.37830     25.34008        -0.184891      0.000000      0.680548
     -4.88521      2.37830     32.01519        -0.068704      0.000000      0.264002
     -3.69532      0.00000     34.68523        -0.063074      0.000000      0.230730
     -5.85435      2.37830     22.67004        -0.814437      0.000000      2.237699
     -1.09481      2.37830     33.35021        -0.080361      0.000000      0.268505
     -2.28470      0.00000     30.68017        -0.077498      0.000000      0.285267
    -11.27612      0.00000     32.01519        -0.083620      0.000000      0.290844
     -8.89635      0.00000     37.35528        -0.482703      0.000000      1.836767
     -5.10595      0.00000     38.69030        -0.876839      0.000000      2.392634
      0.31582      2.37830     29.34515        -0.081098      0.000000      0.294193
     -2.06395      2.37830     24.00506        -0.647614      0.000000      1.786688
    -10.08623      2.37830     34.68523        -0.150893      0.000000      0.572918
     -2.50544      2.37830     37.35528        -0.473219      0.000000      0.778720
     -9.03852      2.37830     31.71055         0.010661      0.000000     -0.570235
    -11.63903      0.00000     33.04557        -0.003994      0.000000     -0.572925
     -5.24812      2.37830     33.04557        -0.004489      0.000000     -0.508613
     -0.04709      2.37830     30.37553        -0.011937      0.000000     -0.548749
     -2.64761      0.00000     31.71055        -0.017312      0.000000     -0.507189
     -6.43800      0.00000     30.37553        -0.004964      0.000000     -0.510849
    -10.44915      2.37830     35.71561         0.082832      0.000000     -0.670931
    -10.22840      0.00000     29.04051        -0.017904      0.000000     -0.542054
     -5.02737      0.00000     26.37046         0.001862      0.000000     -0.479166
     -3.83749      2.37830     29.04051         0.002632      0.000000     -0.517795
    -13.04966      0.00000     37.05063         0.065600      0.000000     -0.605813
     -6.21726      2.37830     23.70042        -0.057849      0.000000     -0.297251
     -1.45772      2.37830     34.38059        -0.043038      0.000000     -0.497318
     -7.84863      0.00000     34.38059        -0.009993      0.000000     -0.449387
     -6.65875      2.37830     37.05063         0.011458      0.000000     -0.450282
     -7.62789      2.37830     27.70548        -0.018293      0.000000     -0.495335
     -8.81777      0.00000     25.03544        -0.140993      0.000000     -0.424594
     -2.86835      2.37830     38.38565         0.028625      0.000000     -0.499914
     -1.23698      0.00000     27.70548         0.028138      0.000000     -0.566800
      1.36354      2.37830     26.37046        -0.070289      0.000000     -0.566272
     -5.46887      0.00000     39.72068         0.075977      0.000000     -0.658431
     -2.42686      2.37830     25.03544         0.012624      0.000000     -0.411108
     -9.25926      0.00000     38.38565         0.056048      0.000000     -0.610750
     -4.05824      0.00000     35.71561        -0.078017      0.000000     -0.333570
     -5.91050      2.37830     34.92621         0.033215      0.000000      0.269327
    -12.30141      0.00000     34.92621         0.219378      0.000000      0.096516
     -9.70090      2.37830     33.59119         0.026206      0.000000      0.310601
     -8.51102      0.00000     36.26123         0.407970      0.000000     -0.964911
     -0.70948      2.37830     32.25617         0.100426      0.000000      0.254930
      0.70115      2.37830     28.25110         0.101966      0.000000      0.267218
     -4.49987      2.37830     30.92114         0.073380      0.000000      0.250089
     -8.06952      0.00000     22.91102         0.606744      0.000000     -1.093353
     -5.46901      2.37830     21.57600         0.872046      0.000000     -2.111038
     -4.27913      0.00000     24.24604         0.168075      0.000000     -0.187289
     -1.67861      2.37830     22.91102         0.689859      0.000000     -1.653239
     -0.48873      0.00000     25.58106         0.191055      0.000000     -0.197827
      2.11178      2.37830     24.24604         0.380224      0.000000     -0.400669
     -9.48015      0.00000     26.91608         0.126136      0.000000      0.243035
     -6.87964      2.37830     25.58106         0.086506      0.000000      0.207437
     -5.68976      0.00000     28.25110         0.068440      0.000000      0.247399
     -3.08924      2.37830     26.91608         0.053708      0.000000      0.232459
     -1.89936      0.00000     29.58612         0.075053      0.000000      0.264175
     -4.72062      0.00000     37.59625         0.753050      0.000000     -1.571774
    -10.89078      0.00000     30.92114         0.090835      0.000000      0.261941
     -8.29027      2.37830     29.58612         0.082011      0.000000      0.255039
     -7.10039      0.00000     32.25617         0.072054      0.000000      0.234247
     -3.30999      0.00000     33.59119         0.104779      0.000000      0.215983
     -2.12011      2.37830     36.26123         0.352841      0.000000     -0.048538
 -----------------------------------------------------------------------------------
    total drift:                               12.700245     -0.000000      4.493355


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -474.53972073 eV

  energy  without entropy=     -474.53972073  energy(sigma->0) =     -474.53972073
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.3090: real time      0.3112


--------------------------------------------------------------------------------------------------------


 writing wavefunctions
     LOOP+:  cpu time    860.0856: real time    868.2599
 -----------------------------------------------------------------------------
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|     Tetrahedron method does not include variations of the Fermi             |
|     occupations, so forces and stress will be inaccurate. We suggest        |
|     using a different smearing scheme ISMEAR = 1 or 2 for metals in         |
|     relaxations.                                                            |
|                                                                             |
 -----------------------------------------------------------------------------

    4ORBIT:  cpu time      0.0000: real time      0.0000
 BZINTS: Fermi energy:   -5.055807;  240.000000 electrons
         Band energy:-0.303865E+04;  BLOECHL correction:   -0.005232

 total amount of memory used by VASP MPI-rank0   393395. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      78393. kBytes
   fftplans  :      46449. kBytes
   grid      :      81371. kBytes
   one-center:         27. kBytes
   wavefun   :     157155. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      931.154
                            User time (sec):      881.160
                          System time (sec):       49.994
                         Elapsed time (sec):      944.587
  
                   Maximum memory used (kb):      647044.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       292165
                          Major page faults:          162
                 Voluntary context switches:         3561
